N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide

C18H17BrN2O4S2 — CID 25408131

IUPACN-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
SMILESCOc1ccc(S(=O)(=O)CCC(=O)/N=c2\sc3cccc(Br)c3n2C)cc1
InChIInChI=1S/C18H17BrN2O4S2/c1-21-17-14(19)4-3-5-15(17)26-18(21)20-16(22)10-11-27(23,24)13-8-6-12(25-2)7-9-13/h3-9H,10-11H2,1-2H3/b20-18-
InChIKeyVEYOXDRNZMLVPB-ZZEZOPTASA-N
MW469.38 g/mol
LogP3.30
Rot. Bonds5

About N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide

N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide (PubChem CID 25408131) has the molecular formula C18H17BrN2O4S2 and a molecular weight of 469.38 g/mol. Its IUPAC name is N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
PubChem CID25408131
Molecular FormulaC18H17BrN2O4S2
Molecular Weight469.38 g/mol
Exact Mass467.98
IUPAC NameN-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
SMILESCOc1ccc(S(=O)(=O)CCC(=O)/N=c2\sc3cccc(Br)c3n2C)cc1
InChIInChI=1S/C18H17BrN2O4S2/c1-21-17-14(19)4-3-5-15(17)26-18(21)20-16(22)10-11-27(23,24)13-8-6-12(25-2)7-9-13/h3-9H,10-11H2,1-2H3/b20-18-
InChIKeyVEYOXDRNZMLVPB-ZZEZOPTASA-N
XLogP3.30
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-chlorophenyl)sulfonylbutanamide
CID 25407765
3-(4-fluorophenyl)sulfonyl-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 18573209
(NZ)-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 16937518
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-ethylsulfonylphenyl)acetamide
CID 41126959
N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide
CID 7519885
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41087357
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenyl)acetamide
CID 16912526
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41324238
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045472
N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41324219
3-(4-methoxyphenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41324106
3-(benzenesulfonyl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)propanamide
CID 7153851

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide?
The IUPAC name of N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide (CID 25408131) is N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide.
What is the SMILES notation for N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide?
The canonical SMILES for N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide is COc1ccc(S(=O)(=O)CCC(=O)/N=c2\sc3cccc(Br)c3n2C)cc1.
What is the InChIKey of N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide?
The InChIKey is VEYOXDRNZMLVPB-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H17BrN2O4S2/c1-21-17-14(19)4-3-5-15(17)26-18(21)20-16(22)10-11-27(23,24)13-8-6-12(25-2)7-9-13/h3-9H,10-11H2,1-2H3/b20-18-.
What are the key properties of N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide?
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide has a molecular weight of 469.38 g/mol, XLogP of 3.30, 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-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide is sourced from PubChem (CID 25408131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).