1-(4-chlorophenyl)sulfonyl-N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide

C21H17Cl2N3O3S2 — CID 16924819

IUPAC1-(4-chlorophenyl)sulfonyl-N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)sc2cc(Cl)ccc21
InChIInChI=1S/C21H17Cl2N3O3S2/c1-2-11-25-17-10-7-15(23)13-19(17)30-21(25)24-20(27)18-4-3-12-26(18)31(28,29)16-8-5-14(22)6-9-16/h1,5-10,13,18H,3-4,11-12H2/b24-21-
InChIKeyXJXGGYKWPLFBIA-FLFQWRMESA-N
MW494.43 g/mol
LogP3.92
Rot. Bonds4

About 1-(4-chlorophenyl)sulfonyl-N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide

1-(4-chlorophenyl)sulfonyl-N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide (PubChem CID 16924819) has the molecular formula C21H17Cl2N3O3S2 and a molecular weight of 494.43 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
PubChem CID16924819
Molecular FormulaC21H17Cl2N3O3S2
Molecular Weight494.43 g/mol
Exact Mass493.01
IUPAC Name1-(4-chlorophenyl)sulfonyl-N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)sc2cc(Cl)ccc21
InChIInChI=1S/C21H17Cl2N3O3S2/c1-2-11-25-17-10-7-15(23)13-19(17)30-21(25)24-20(27)18-4-3-12-26(18)31(28,29)16-8-5-14(22)6-9-16/h1,5-10,13,18H,3-4,11-12H2/b24-21-
InChIKeyXJXGGYKWPLFBIA-FLFQWRMESA-N
XLogP3.92
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.43
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924267
N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924272
N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 42523248
methyl 2-[6-chloro-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924236
1-(4-chlorophenyl)sulfonyl-N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924807
1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924865
1-(4-chlorophenyl)sulfonyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16862213
1-(4-fluorophenyl)sulfonyl-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924476
1-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide
CID 16924773
N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924401
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924745
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16861947

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide (CID 16924819) is 1-(4-chlorophenyl)sulfonyl-N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide is C#CCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)sc2cc(Cl)ccc21.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide?
The InChIKey is XJXGGYKWPLFBIA-FLFQWRMESA-N. The full InChI is InChI=1S/C21H17Cl2N3O3S2/c1-2-11-25-17-10-7-15(23)13-19(17)30-21(25)24-20(27)18-4-3-12-26(18)31(28,29)16-8-5-14(22)6-9-16/h1,5-10,13,18H,3-4,11-12H2/b24-21-.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide?
1-(4-chlorophenyl)sulfonyl-N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide has a molecular weight of 494.43 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide is sourced from PubChem (CID 16924819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).