1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methylphenyl)sulfonylurea

C17H17N3O3S2 — CID 14578292

IUPAC1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methylphenyl)sulfonylurea
SMILESCc1cc2nc(NC(=O)NS(=O)(=O)c3ccccc3C)sc2cc1C
InChIInChI=1S/C17H17N3O3S2/c1-10-6-4-5-7-15(10)25(22,23)20-16(21)19-17-18-13-8-11(2)12(3)9-14(13)24-17/h4-9H,1-3H3,(H2,18,19,20,21)
InChIKeyPXTJKGZYYBHCFF-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.73
Rot. Bonds3

About 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methylphenyl)sulfonylurea

1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methylphenyl)sulfonylurea (PubChem CID 14578292) has the molecular formula C17H17N3O3S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methylphenyl)sulfonylurea
PubChem CID14578292
Molecular FormulaC17H17N3O3S2
Molecular Weight375.48 g/mol
Exact Mass375.07
IUPAC Name1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methylphenyl)sulfonylurea
SMILESCc1cc2nc(NC(=O)NS(=O)(=O)c3ccccc3C)sc2cc1C
InChIInChI=1S/C17H17N3O3S2/c1-10-6-4-5-7-15(10)25(22,23)20-16(21)19-17-18-13-8-11(2)12(3)9-14(13)24-17/h4-9H,1-3H3,(H2,18,19,20,21)
InChIKeyPXTJKGZYYBHCFF-UHFFFAOYSA-N
XLogP3.73
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methylphenyl)sulfonyl-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 14578280
1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)urea
CID 17383803
2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 7524836
1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)urea
CID 4525019
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
CID 8670065
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 7524846
(2S)-2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide
CID 28661952
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7524891
(15S)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 58594241
(2-methylphenyl)sulfonylurea
CID 20975378
1-ethyl-3-(5-hydroxy-6-methyl-1,3-benzothiazol-2-yl)urea
CID 59603073
N-methyl-3-[(2-methylphenyl)sulfonylcarbamoylamino]benzamide
CID 22564924

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methylphenyl)sulfonylurea?
The IUPAC name of 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methylphenyl)sulfonylurea (CID 14578292) is 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methylphenyl)sulfonylurea?
The canonical SMILES for 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methylphenyl)sulfonylurea is Cc1cc2nc(NC(=O)NS(=O)(=O)c3ccccc3C)sc2cc1C.
What is the InChIKey of 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methylphenyl)sulfonylurea?
The InChIKey is PXTJKGZYYBHCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S2/c1-10-6-4-5-7-15(10)25(22,23)20-16(21)19-17-18-13-8-11(2)12(3)9-14(13)24-17/h4-9H,1-3H3,(H2,18,19,20,21).
What are the key properties of 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methylphenyl)sulfonylurea?
1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methylphenyl)sulfonylurea has a molecular weight of 375.48 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-methylphenyl)sulfonylurea is sourced from PubChem (CID 14578292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).