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

C21H17N5O6S3 — CID 3268216

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

2-[2-[(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (PubChem CID 3268216) has the molecular formula C21H17N5O6S3 and a molecular weight of 531.60 g/mol. Its IUPAC name is 2-[2-[(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
• PubChem CID: 3268216
• Molecular Formula: C21H17N5O6S3
• Molecular Weight: 531.60 g/mol
• Exact Mass: 531.03
• IUPAC Name: 2-[2-[(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
• SMILES: Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)Nc2nc(-c3ccccc3)cs2)sc2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C21H17N5O6S3/c1-25-16-8-7-14(26(29)30)9-17(16)34-21(25)24-19(28)12-35(31,32)11-18(27)23-20-22-15(10-33-20)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,22,23,27)/b24-21-
• InChIKey: CCYZFPCSEOUBKB-FLFQWRMESA-N
• XLogP: 2.75
• TPSA: 153.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.60
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (CID 3268216) is 2-[2-[(3-methyl-6-nitro-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-[(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[2-[(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)Nc2nc(-c3ccccc3)cs2)sc2cc([N+](=O)[O-])ccc21.

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

The InChIKey is CCYZFPCSEOUBKB-FLFQWRMESA-N. The full InChI is InChI=1S/C21H17N5O6S3/c1-25-16-8-7-14(26(29)30)9-17(16)34-21(25)24-19(28)12-35(31,32)11-18(27)23-20-22-15(10-33-20)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,22,23,27)/b24-21-.

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

2-[2-[(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 531.60 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 3268216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).