2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

C24H20N4O3S3 — CID 4167662

About 2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (PubChem CID 4167662) has the molecular formula C24H20N4O3S3 and a molecular weight of 508.65 g/mol. Its IUPAC name is 2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
• PubChem CID: 4167662
• Molecular Formula: C24H20N4O3S3
• Molecular Weight: 508.65 g/mol
• Exact Mass: 508.07
• IUPAC Name: 2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
• SMILES: C#CCn1/c(=N/C(=O)CSCC(=O)Nc2nc(-c3ccccc3)cs2)sc2cc(OC)ccc21
• InChI: InChI=1S/C24H20N4O3S3/c1-3-11-28-19-10-9-17(31-2)12-20(19)34-24(28)27-22(30)15-32-14-21(29)26-23-25-18(13-33-23)16-7-5-4-6-8-16/h1,4-10,12-13H,11,14-15H2,2H3,(H,25,26,29)/b27-24-
• InChIKey: UVOYDAUUJSPWNX-PNHLSOANSA-N
• XLogP: 4.27
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.65
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (CID 4167662) is 2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is C#CCn1/c(=N/C(=O)CSCC(=O)Nc2nc(-c3ccccc3)cs2)sc2cc(OC)ccc21.

What is the InChIKey of 2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?

The InChIKey is UVOYDAUUJSPWNX-PNHLSOANSA-N. The full InChI is InChI=1S/C24H20N4O3S3/c1-3-11-28-19-10-9-17(31-2)12-20(19)34-24(28)27-22(30)15-32-14-21(29)26-23-25-18(13-33-23)16-7-5-4-6-8-16/h1,4-10,12-13H,11,14-15H2,2H3,(H,25,26,29)/b27-24-.

What are the key properties of 2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?

2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 508.65 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 4167662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).