N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide

C21H22BrN3O4S2 — CID 16924660

IUPACN-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(OC)cc2)sc2cccc(Br)c21
InChIInChI=1S/C21H22BrN3O4S2/c1-3-24-19-16(22)6-4-8-18(19)30-21(24)23-20(26)17-7-5-13-25(17)31(27,28)15-11-9-14(29-2)10-12-15/h4,6,8-12,17H,3,5,7,13H2,1-2H3/b23-21-
InChIKeyUHUIHKTURCHDFS-LNVKXUELSA-N
MW524.46 g/mol
LogP3.77
Rot. Bonds5

About N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide

N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 16924660) has the molecular formula C21H22BrN3O4S2 and a molecular weight of 524.46 g/mol. Its IUPAC name is N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID16924660
Molecular FormulaC21H22BrN3O4S2
Molecular Weight524.46 g/mol
Exact Mass523.02
IUPAC NameN-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(OC)cc2)sc2cccc(Br)c21
InChIInChI=1S/C21H22BrN3O4S2/c1-3-24-19-16(22)6-4-8-18(19)30-21(24)23-20(26)17-7-5-13-25(17)31(27,28)15-11-9-14(29-2)10-12-15/h4,6,8-12,17H,3,5,7,13H2,1-2H3/b23-21-
InChIKeyUHUIHKTURCHDFS-LNVKXUELSA-N
XLogP3.77
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.46
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924606
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924285
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924658
(NZ)-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 16937519
methyl 2-[4,7-dimethoxy-2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924572
N-(4-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924478
N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide
CID 7154096
1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924865
N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924554
N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924697
1-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide
CID 16924782
methyl 2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 16924564

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide (CID 16924660) is N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide is CCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(OC)cc2)sc2cccc(Br)c21.
What is the InChIKey of N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is UHUIHKTURCHDFS-LNVKXUELSA-N. The full InChI is InChI=1S/C21H22BrN3O4S2/c1-3-24-19-16(22)6-4-8-18(19)30-21(24)23-20(26)17-7-5-13-25(17)31(27,28)15-11-9-14(29-2)10-12-15/h4,6,8-12,17H,3,5,7,13H2,1-2H3/b23-21-.
What are the key properties of N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide?
N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 524.46 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 16924660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).