1-[(4-methoxyphenyl)methyl]-3-(6-prop-2-ynoyl-1,3-benzothiazol-2-yl)urea

CovInDB Inhibitor

CI005363

Name

1-[(4-methoxyphenyl)methyl]-3-(6-prop-2-ynoyl-1,3-benzothiazol-2-yl)urea

Molecular Formula

C₁₉H₁₅N₃O₃S

Molecular Weight

365.0834123 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

1-[(4-methoxyphenyl)methyl]-3-(6-prop-2-ynoyl-1,3-benzothiazol-2-yl)urea

InChI

InChI=1S/C19H15N3O3S/c1-3-16(23)13-6-9-15-17(10-13)26-19(21-15)22-18(24)20-11-12-4-7-14(25-2)8-5-12/h1,4-10H,11H2,2H3,(H2,20,21,22,24)

InChI Key

PCJILSIZDCUKAF-UHFFFAOYSA-N

Canonical SMILES

C#CC(=O)c1ccc2nc(NC(=O)NCc3ccc(OC)cc3)sc2c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

365.0834123 g/mol

Computed by RDKit

logP

3.461

Computed by ALOGPS

logS

-6.474

Computed by ALOGPS

Heavy Atom Count

26

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

80.32 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.