2-[[4-cyano-3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2-thiazol-5-yl]sulfanyl]-N-(4-nitrophenyl)acetamide

C20H14N6O6S3 — CID 3760538

About 2-[[4-cyano-3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2-thiazol-5-yl]sulfanyl]-N-(4-nitrophenyl)acetamide

2-[[4-cyano-3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2-thiazol-5-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 3760538) has the molecular formula C20H14N6O6S3 and a molecular weight of 530.57 g/mol. Its IUPAC name is 2-[[4-cyano-3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2-thiazol-5-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-cyano-3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2-thiazol-5-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• PubChem CID: 3760538
• Molecular Formula: C20H14N6O6S3
• Molecular Weight: 530.57 g/mol
• Exact Mass: 530.01
• IUPAC Name: 2-[[4-cyano-3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2-thiazol-5-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• SMILES: N#Cc1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nsc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C20H14N6O6S3/c21-9-16-19(33-10-17(27)22-12-1-5-14(6-2-12)25(29)30)24-35-20(16)34-11-18(28)23-13-3-7-15(8-4-13)26(31)32/h1-8H,10-11H2,(H,22,27)(H,23,28)
• InChIKey: OVUPQSDIFQPUMV-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 181.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.57
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[[4-cyano-3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2-thiazol-5-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?

The IUPAC name of 2-[[4-cyano-3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2-thiazol-5-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 3760538) is 2-[[4-cyano-3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2-thiazol-5-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

What is the SMILES notation for 2-[[4-cyano-3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2-thiazol-5-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?

The canonical SMILES for 2-[[4-cyano-3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2-thiazol-5-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is N#Cc1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nsc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-[[4-cyano-3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2-thiazol-5-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?

The InChIKey is OVUPQSDIFQPUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6O6S3/c21-9-16-19(33-10-17(27)22-12-1-5-14(6-2-12)25(29)30)24-35-20(16)34-11-18(28)23-13-3-7-15(8-4-13)26(31)32/h1-8H,10-11H2,(H,22,27)(H,23,28).

What are the key properties of 2-[[4-cyano-3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2-thiazol-5-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?

2-[[4-cyano-3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2-thiazol-5-yl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 530.57 g/mol, XLogP of 4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-cyano-3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2-thiazol-5-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 3760538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).