1-(3-chlorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea

C15H12ClN3O3S2 — CID 1069494

IUPAC1-(3-chlorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)Nc3cccc(Cl)c3)sc2c1
InChIInChI=1S/C15H12ClN3O3S2/c1-24(21,22)11-5-6-12-13(8-11)23-15(18-12)19-14(20)17-10-4-2-3-9(16)7-10/h2-8H,1H3,(H2,17,18,19,20)
InChIKeyWUIYNUIAZNPRMA-UHFFFAOYSA-N
MW381.87 g/mol
LogP4.00
Rot. Bonds3

About 1-(3-chlorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea

1-(3-chlorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea (PubChem CID 1069494) has the molecular formula C15H12ClN3O3S2 and a molecular weight of 381.87 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea
PubChem CID1069494
Molecular FormulaC15H12ClN3O3S2
Molecular Weight381.87 g/mol
Exact Mass381.00
IUPAC Name1-(3-chlorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)Nc3cccc(Cl)c3)sc2c1
InChIInChI=1S/C15H12ClN3O3S2/c1-24(21,22)11-5-6-12-13(8-11)23-15(18-12)19-14(20)17-10-4-2-3-9(16)7-10/h2-8H,1H3,(H2,17,18,19,20)
InChIKeyWUIYNUIAZNPRMA-UHFFFAOYSA-N
XLogP4.00
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-(3-chlorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea (CID 1069494) is 1-(3-chlorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea is CS(=O)(=O)c1ccc2nc(NC(=O)Nc3cccc(Cl)c3)sc2c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea?
The InChIKey is WUIYNUIAZNPRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O3S2/c1-24(21,22)11-5-6-12-13(8-11)23-15(18-12)19-14(20)17-10-4-2-3-9(16)7-10/h2-8H,1H3,(H2,17,18,19,20).
What are the key properties of 1-(3-chlorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea?
1-(3-chlorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea has a molecular weight of 381.87 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 1069494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).