N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide

C18H17N3O4S2 — CID 7254203

IUPACN-(6-acetamido-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2c1
InChIInChI=1S/C18H17N3O4S2/c1-11-3-6-14(7-4-11)27(24,25)10-17(23)21-18-20-15-8-5-13(19-12(2)22)9-16(15)26-18/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21,23)
InChIKeyKHAWKAVHDFPSIB-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.98
Rot. Bonds5

About N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide

N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide (PubChem CID 7254203) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide.

Molecular Properties

Compound NameN-(6-acetamido-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide
PubChem CID7254203
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC NameN-(6-acetamido-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2c1
InChIInChI=1S/C18H17N3O4S2/c1-11-3-6-14(7-4-11)27(24,25)10-17(23)21-18-20-15-8-5-13(19-12(2)22)9-16(15)26-18/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21,23)
InChIKeyKHAWKAVHDFPSIB-UHFFFAOYSA-N
XLogP2.98
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 7543712
ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41151414
3-(4-methylphenyl)sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide
CID 16805736
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 954022
N'-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetohydrazide
CID 7600433
2-(benzenesulfonyl)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 7544410
2-(benzenesulfonyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide
CID 7615136
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(4-methylphenyl)sulfonylpropanamide
CID 41233025
ethyl 2-[[2-(4-methoxyphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41321816
ethyl 2-[[2-(4-fluorophenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41151824
N-(6-acetamido-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide
CID 4557017
4-methyl-N-[2-[(4-methylbenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 23741959

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide?
The IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide (CID 7254203) is N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide.
What is the SMILES notation for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide?
The canonical SMILES for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide is CC(=O)Nc1ccc2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2c1.
What is the InChIKey of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide?
The InChIKey is KHAWKAVHDFPSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c1-11-3-6-14(7-4-11)27(24,25)10-17(23)21-18-20-15-8-5-13(19-12(2)22)9-16(15)26-18/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21,23).
What are the key properties of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide?
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide has a molecular weight of 403.49 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide is sourced from PubChem (CID 7254203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).