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

C20H19ClN4O5S3 — CID 16851844

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
SMILESC=CCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C20H19ClN4O5S3/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/h2-6,12-13H,1,7-11H2/b22-20-
InChIKeyICADVCLFNQBKCS-XDOYNYLZSA-N
MW527.05 g/mol
LogP4.04
Rot. Bonds6

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

1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide (PubChem CID 16851844) 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-4-carboxamide.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
PubChem CID16851844
Molecular FormulaC20H19ClN4O5S3
Molecular Weight527.05 g/mol
Exact Mass526.02
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
SMILESC=CCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C20H19ClN4O5S3/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/h2-6,12-13H,1,7-11H2/b22-20-
InChIKeyICADVCLFNQBKCS-XDOYNYLZSA-N
XLogP4.04
TPSA114.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.05
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 16852031
1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-2-carboxamide
CID 16851881
1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 41019492
4-(azepan-1-ylsulfonyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851760
N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16851162
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 41019463
N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 25302013
N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 41019455
N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 16851798
1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 25302139
1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 25302046
2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16851826

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-4-carboxamide?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide (CID 16851844) is 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-enyl-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-enyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-enyl-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-enyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide?
The InChIKey is ICADVCLFNQBKCS-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19ClN4O5S3/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/h2-6,12-13H,1,7-11H2/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-4-carboxamide?
1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide has a molecular weight of 527.05 g/mol, XLogP of 4.04, 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-4-carboxamide is sourced from PubChem (CID 16851844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).