N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

C22H20BrN3O3S2 — CID 16924272

IUPACN-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)sc2cc(Br)ccc21
InChIInChI=1S/C22H20BrN3O3S2/c1-3-12-25-18-11-8-16(23)14-20(18)30-22(25)24-21(27)19-5-4-13-26(19)31(28,29)17-9-6-15(2)7-10-17/h1,6-11,14,19H,4-5,12-13H2,2H3/b24-22-
InChIKeyTWPXYHPIACOQDY-GYHWCHFESA-N
MW518.46 g/mol
LogP3.69
Rot. Bonds4

About N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 16924272) has the molecular formula C22H20BrN3O3S2 and a molecular weight of 518.46 g/mol. Its IUPAC name is N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID16924272
Molecular FormulaC22H20BrN3O3S2
Molecular Weight518.46 g/mol
Exact Mass517.01
IUPAC NameN-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)sc2cc(Br)ccc21
InChIInChI=1S/C22H20BrN3O3S2/c1-3-12-25-18-11-8-16(23)14-20(18)30-22(25)24-21(27)19-5-4-13-26(19)31(28,29)17-9-6-15(2)7-10-17/h1,6-11,14,19H,4-5,12-13H2,2H3/b24-22-
InChIKeyTWPXYHPIACOQDY-GYHWCHFESA-N
XLogP3.69
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 53.69
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
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)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924401
1-(4-methylphenyl)sulfonyl-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16863317
1-(4-fluorophenyl)sulfonyl-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924476
methyl 2-[6-chloro-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924236
1-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16863244
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16850991
methyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 16924238
methyl 3-(2-ethoxyethyl)-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazole-6-carboxylate
CID 16924220
ethyl 2-[5,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924320
ethyl 3-(2-ethoxyethyl)-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazole-6-carboxylate
CID 16924219

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 16924272) is N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is C#CCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)sc2cc(Br)ccc21.
What is the InChIKey of N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is TWPXYHPIACOQDY-GYHWCHFESA-N. The full InChI is InChI=1S/C22H20BrN3O3S2/c1-3-12-25-18-11-8-16(23)14-20(18)30-22(25)24-21(27)19-5-4-13-26(19)31(28,29)17-9-6-15(2)7-10-17/h1,6-11,14,19H,4-5,12-13H2,2H3/b24-22-.
What are the key properties of N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 518.46 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 16924272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).