2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide

C18H12ClN3O3S2 — CID 16852013

About 2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide

2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 16852013) has the molecular formula C18H12ClN3O3S2 and a molecular weight of 417.90 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
• PubChem CID: 16852013
• Molecular Formula: C18H12ClN3O3S2
• Molecular Weight: 417.90 g/mol
• Exact Mass: 417.00
• IUPAC Name: 2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
• SMILES: C#CCn1/c(=N/C(=O)CSc2ccc(Cl)cc2)sc2ccc([N+](=O)[O-])cc21
• InChI: InChI=1S/C18H12ClN3O3S2/c1-2-9-21-15-10-13(22(24)25)5-8-16(15)27-18(21)20-17(23)11-26-14-6-3-12(19)4-7-14/h1,3-8,10H,9,11H2/b20-18-
• InChIKey: UZZQMAQUEYBYSC-ZZEZOPTASA-N
• XLogP: 4.12
• TPSA: 77.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.90
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?

The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide (CID 16852013) is 2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide.

What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?

The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide is C#CCn1/c(=N/C(=O)CSc2ccc(Cl)cc2)sc2ccc([N+](=O)[O-])cc21.

What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?

The InChIKey is UZZQMAQUEYBYSC-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H12ClN3O3S2/c1-2-9-21-15-10-13(22(24)25)5-8-16(15)27-18(21)20-17(23)11-26-14-6-3-12(19)4-7-14/h1,3-8,10H,9,11H2/b20-18-.

What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?

2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 417.90 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 16852013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).