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

C25H22N4O5S3 — CID 4064731

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

2-[2-[(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (PubChem CID 4064731) has the molecular formula C25H22N4O5S3 and a molecular weight of 554.68 g/mol. Its IUPAC name is 2-[2-[(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
• PubChem CID: 4064731
• Molecular Formula: C25H22N4O5S3
• Molecular Weight: 554.68 g/mol
• Exact Mass: 554.08
• IUPAC Name: 2-[2-[(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
• SMILES: C#CCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)Nc2nc(-c3ccccc3)cs2)sc2cc(OCC)ccc21
• InChI: InChI=1S/C25H22N4O5S3/c1-3-12-29-20-11-10-18(34-4-2)13-21(20)36-25(29)28-23(31)16-37(32,33)15-22(30)27-24-26-19(14-35-24)17-8-6-5-7-9-17/h1,5-11,13-14H,4,12,15-16H2,2H3,(H,26,27,30)/b28-25-
• InChIKey: NLFXPMAXTXCXEM-FVDSYPCUSA-N
• XLogP: 3.34
• TPSA: 119.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.68
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (CID 4064731) is 2-[2-[(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.

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

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

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

The InChIKey is NLFXPMAXTXCXEM-FVDSYPCUSA-N. The full InChI is InChI=1S/C25H22N4O5S3/c1-3-12-29-20-11-10-18(34-4-2)13-21(20)36-25(29)28-23(31)16-37(32,33)15-22(30)27-24-26-19(14-35-24)17-8-6-5-7-9-17/h1,5-11,13-14H,4,12,15-16H2,2H3,(H,26,27,30)/b28-25-.

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

2-[2-[(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 554.68 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 4064731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).