2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile

C21H15N3O2S3 — CID 3734532

About 2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile

2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile (PubChem CID 3734532) has the molecular formula C21H15N3O2S3 and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
• PubChem CID: 3734532
• Molecular Formula: C21H15N3O2S3
• Molecular Weight: 437.57 g/mol
• Exact Mass: 437.03
• IUPAC Name: 2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
• SMILES: COc1cc(C=C(C#N)c2nc(CSc3nc4ccccc4s3)cs2)ccc1O
• InChI: InChI=1S/C21H15N3O2S3/c1-26-18-9-13(6-7-17(18)25)8-14(10-22)20-23-15(11-27-20)12-28-21-24-16-4-2-3-5-19(16)29-21/h2-9,11,25H,12H2,1H3
• InChIKey: BTBXRTCSJMYSTC-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 79.03 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	437.57
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile?

The IUPAC name of 2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile (CID 3734532) is 2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile.

What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile?

The canonical SMILES for 2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile is COc1cc(C=C(C#N)c2nc(CSc3nc4ccccc4s3)cs2)ccc1O.

What is the InChIKey of 2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile?

The InChIKey is BTBXRTCSJMYSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2S3/c1-26-18-9-13(6-7-17(18)25)8-14(10-22)20-23-15(11-27-20)12-28-21-24-16-4-2-3-5-19(16)29-21/h2-9,11,25H,12H2,1H3.

What are the key properties of 2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile?

2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile has a molecular weight of 437.57 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 3734532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).