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

C20H19ClN4O5S3 — CID 16851881

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

1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-2-carboxamide (PubChem CID 16851881) has the molecular formula C20H19ClN4O5S3 and a molecular weight of 527.05 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-2-carboxamide
• PubChem CID: 16851881
• Molecular Formula: C20H19ClN4O5S3
• Molecular Weight: 527.05 g/mol
• Exact Mass: 526.02
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-2-carboxamide
• SMILES: C=CCn1/c(=N/C(=O)C2CCCCN2S(=O)(=O)c2ccc(Cl)s2)sc2ccc([N+](=O)[O-])cc21
• InChI: InChI=1S/C20H19ClN4O5S3/c1-2-10-23-15-12-13(25(27)28)6-7-16(15)31-20(23)22-19(26)14-5-3-4-11-24(14)33(29,30)18-9-8-17(21)32-18/h2,6-9,12,14H,1,3-5,10-11H2/b22-20-
• InChIKey: YTNHTSNMLZMNPD-XDOYNYLZSA-N
• XLogP: 4.18
• TPSA: 114.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.05
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-2-carboxamide?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-2-carboxamide (CID 16851881) is 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-2-carboxamide.

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

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-2-carboxamide is C=CCn1/c(=N/C(=O)C2CCCCN2S(=O)(=O)c2ccc(Cl)s2)sc2ccc([N+](=O)[O-])cc21.

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

The InChIKey is YTNHTSNMLZMNPD-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19ClN4O5S3/c1-2-10-23-15-12-13(25(27)28)6-7-16(15)31-20(23)22-19(26)14-5-3-4-11-24(14)33(29,30)18-9-8-17(21)32-18/h2,6-9,12,14H,1,3-5,10-11H2/b22-20-.

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

1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-2-carboxamide has a molecular weight of 527.05 g/mol, XLogP of 4.18, 6 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-enyl-1,3-benzothiazol-2-ylidene)piperidine-2-carboxamide is sourced from PubChem (CID 16851881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).