1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide

C20H17ClN4O5S3 — CID 16852031

About 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide

1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide (PubChem CID 16852031) has the molecular formula C20H17ClN4O5S3 and a molecular weight of 525.03 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
• PubChem CID: 16852031
• Molecular Formula: C20H17ClN4O5S3
• Molecular Weight: 525.03 g/mol
• Exact Mass: 524.00
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
• SMILES: C#CCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)sc2ccc([N+](=O)[O-])cc21
• InChI: InChI=1S/C20H17ClN4O5S3/c1-2-9-24-15-12-14(25(27)28)3-4-16(15)31-20(24)22-19(26)13-7-10-23(11-8-13)33(29,30)18-6-5-17(21)32-18/h1,3-6,12-13H,7-11H2/b22-20-
• InChIKey: IZEMSYWCHVQIMH-XDOYNYLZSA-N
• XLogP: 3.49
• TPSA: 114.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.03
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide (CID 16852031) is 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide is C#CCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)sc2ccc([N+](=O)[O-])cc21.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide?

The InChIKey is IZEMSYWCHVQIMH-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H17ClN4O5S3/c1-2-9-24-15-12-14(25(27)28)3-4-16(15)31-20(24)22-19(26)13-7-10-23(11-8-13)33(29,30)18-6-5-17(21)32-18/h1,3-6,12-13H,7-11H2/b22-20-.

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide?

1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide has a molecular weight of 525.03 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide is sourced from PubChem (CID 16852031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).