N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

C20H20BrN3O3S2 — CID 16924285

IUPACN-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)/N=c2\sc3cccc(Br)c3n2C)cc1
InChIInChI=1S/C20H20BrN3O3S2/c1-13-8-10-14(11-9-13)29(26,27)24-12-4-6-16(24)19(25)22-20-23(2)18-15(21)5-3-7-17(18)28-20/h3,5,7-11,16H,4,6,12H2,1-2H3/b22-20-
InChIKeyMAYNCRYDSIRIQH-XDOYNYLZSA-N
MW494.44 g/mol
LogP3.59
Rot. Bonds3

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

N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 16924285) has the molecular formula C20H20BrN3O3S2 and a molecular weight of 494.44 g/mol. Its IUPAC name is N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID16924285
Molecular FormulaC20H20BrN3O3S2
Molecular Weight494.44 g/mol
Exact Mass493.01
IUPAC NameN-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)/N=c2\sc3cccc(Br)c3n2C)cc1
InChIInChI=1S/C20H20BrN3O3S2/c1-13-8-10-14(11-9-13)29(26,27)24-12-4-6-16(24)19(25)22-20-23(2)18-15(21)5-3-7-17(18)28-20/h3,5,7-11,16H,4,6,12H2,1-2H3/b22-20-
InChIKeyMAYNCRYDSIRIQH-XDOYNYLZSA-N
XLogP3.59
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924660
N-(4-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924478
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924745
1-(4-chlorophenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924738
N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863067
N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924292
ethyl 3-methyl-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazole-6-carboxylate
CID 16924178
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 41235670
N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924272
1-(4-methylphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924267
1-(4-fluorophenyl)sulfonyl-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924476
(2S)-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 41343196

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 16924285) is N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)/N=c2\sc3cccc(Br)c3n2C)cc1.
What is the InChIKey of N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is MAYNCRYDSIRIQH-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H20BrN3O3S2/c1-13-8-10-14(11-9-13)29(26,27)24-12-4-6-16(24)19(25)22-20-23(2)18-15(21)5-3-7-17(18)28-20/h3,5,7-11,16H,4,6,12H2,1-2H3/b22-20-.
What are the key properties of N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 494.44 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 16924285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).