(Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)prop-2-enamide

C20H17N3O3S3 — CID 90601785

About (Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)prop-2-enamide

(Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)prop-2-enamide (PubChem CID 90601785) has the molecular formula C20H17N3O3S3 and a molecular weight of 443.58 g/mol. Its IUPAC name is (Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)prop-2-enamide
• PubChem CID: 90601785
• Molecular Formula: C20H17N3O3S3
• Molecular Weight: 443.58 g/mol
• Exact Mass: 443.04
• IUPAC Name: (Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)prop-2-enamide
• SMILES: COc1ccc(/C=C\C(=O)Nc2nc3ccc4nc(SC)sc4c3s2)cc1OC
• InChI: InChI=1S/C20H17N3O3S3/c1-25-14-8-4-11(10-15(14)26-2)5-9-16(24)23-19-21-12-6-7-13-18(17(12)28-19)29-20(22-13)27-3/h4-10H,1-3H3,(H,21,23,24)/b9-5-
• InChIKey: ZQRGAQKTKXTDHZ-UITAMQMPSA-N
• XLogP: 5.30
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.58
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)prop-2-enamide?

The IUPAC name of (Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)prop-2-enamide (CID 90601785) is (Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)prop-2-enamide.

What is the SMILES notation for (Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)prop-2-enamide?

The canonical SMILES for (Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)prop-2-enamide is COc1ccc(/C=C\C(=O)Nc2nc3ccc4nc(SC)sc4c3s2)cc1OC.

What is the InChIKey of (Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)prop-2-enamide?

The InChIKey is ZQRGAQKTKXTDHZ-UITAMQMPSA-N. The full InChI is InChI=1S/C20H17N3O3S3/c1-25-14-8-4-11(10-15(14)26-2)5-9-16(24)23-19-21-12-6-7-13-18(17(12)28-19)29-20(22-13)27-3/h4-10H,1-3H3,(H,21,23,24)/b9-5-.

What are the key properties of (Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)prop-2-enamide?

(Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)prop-2-enamide has a molecular weight of 443.58 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)prop-2-enamide is sourced from PubChem (CID 90601785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).