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

C21H18ClF2N3O3S2 — CID 16924814

IUPAC1-(4-chlorophenyl)sulfonyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C21H18ClF2N3O3S2/c1-2-9-26-19-16(24)11-14(23)12-18(19)31-21(26)25-20(28)17-4-3-10-27(17)32(29,30)15-7-5-13(22)6-8-15/h2,5-8,11-12,17H,1,3-4,9-10H2/b25-21-
InChIKeyDVMRJEKYBFFHFP-DAFNUICNSA-N
MW497.98 g/mol
LogP4.10
Rot. Bonds5

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

1-(4-chlorophenyl)sulfonyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide (PubChem CID 16924814) has the molecular formula C21H18ClF2N3O3S2 and a molecular weight of 497.98 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
PubChem CID16924814
Molecular FormulaC21H18ClF2N3O3S2
Molecular Weight497.98 g/mol
Exact Mass497.04
IUPAC Name1-(4-chlorophenyl)sulfonyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C21H18ClF2N3O3S2/c1-2-9-26-19-16(24)11-14(23)12-18(19)31-21(26)25-20(28)17-4-3-10-27(17)32(29,30)15-7-5-13(22)6-8-15/h2,5-8,11-12,17H,1,3-4,9-10H2/b25-21-
InChIKeyDVMRJEKYBFFHFP-DAFNUICNSA-N
XLogP4.10
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)sulfonyl-N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924807
methyl 2-[2-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 16924793
1-(4-chlorophenyl)sulfonyl-N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide
CID 16924783
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924521
1-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924461
1-(4-fluorophenyl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924501
N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide
CID 4152860
1-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide
CID 16924782
1-(4-chlorophenyl)sulfonyl-N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924819
1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924865
1-(4-fluorophenyl)sulfonyl-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924476
2,4-dichloro-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3611708

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide (CID 16924814) is 1-(4-chlorophenyl)sulfonyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide is C=CCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)sc2cc(F)cc(F)c21.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide?
The InChIKey is DVMRJEKYBFFHFP-DAFNUICNSA-N. The full InChI is InChI=1S/C21H18ClF2N3O3S2/c1-2-9-26-19-16(24)11-14(23)12-18(19)31-21(26)25-20(28)17-4-3-10-27(17)32(29,30)15-7-5-13(22)6-8-15/h2,5-8,11-12,17H,1,3-4,9-10H2/b25-21-.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide?
1-(4-chlorophenyl)sulfonyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide has a molecular weight of 497.98 g/mol, XLogP of 4.10, 5 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-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide is sourced from PubChem (CID 16924814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).