N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C23H22FN3O3S2 — CID 16924401

IUPACN-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C23H22FN3O3S2/c1-4-11-26-20-14-15(2)13-16(3)21(20)31-23(26)25-22(28)19-6-5-12-27(19)32(29,30)18-9-7-17(24)8-10-18/h1,7-10,13-14,19H,5-6,11-12H2,2-3H3/b25-23-
InChIKeyHWIKHGHIRRJDIQ-BZZOAKBMSA-N
MW471.58 g/mol
LogP3.37
Rot. Bonds4

About N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 16924401) has the molecular formula C23H22FN3O3S2 and a molecular weight of 471.58 g/mol. Its IUPAC name is N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID16924401
Molecular FormulaC23H22FN3O3S2
Molecular Weight471.58 g/mol
Exact Mass471.11
IUPAC NameN-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C23H22FN3O3S2/c1-4-11-26-20-14-15(2)13-16(3)21(20)31-23(26)25-22(28)19-6-5-12-27(19)32(29,30)18-9-7-17(24)8-10-18/h1,7-10,13-14,19H,5-6,11-12H2,2-3H3/b25-23-
InChIKeyHWIKHGHIRRJDIQ-BZZOAKBMSA-N
XLogP3.37
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.37
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-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863140
1-(4-fluorophenyl)sulfonyl-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924476
N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924272
N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 42523222
1-(4-chlorophenyl)sulfonyl-N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924819
N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
CID 41087486
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924521
N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924394
ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924442
1-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924461
1-(benzenesulfonyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide
CID 16862427

Frequently Asked Questions

What is the IUPAC name of N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 16924401) is N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is C#CCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)sc2c(C)cc(C)cc21.
What is the InChIKey of N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is HWIKHGHIRRJDIQ-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H22FN3O3S2/c1-4-11-26-20-14-15(2)13-16(3)21(20)31-23(26)25-22(28)19-6-5-12-27(19)32(29,30)18-9-7-17(24)8-10-18/h1,7-10,13-14,19H,5-6,11-12H2,2-3H3/b25-23-.
What are the key properties of N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 16924401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).