1-(4-chlorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea

C15H12ClN3O2S — CID 750418

IUPAC1-(4-chlorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea
SMILESCOc1ccc2nc(NC(=O)Nc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C15H12ClN3O2S/c1-21-11-6-7-12-13(8-11)22-15(18-12)19-14(20)17-10-4-2-9(16)3-5-10/h2-8H,1H3,(H2,17,18,19,20)
InChIKeyJEAPDUIQVDFIQE-UHFFFAOYSA-N
MW333.80 g/mol
LogP4.60
Rot. Bonds3

About 1-(4-chlorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea

1-(4-chlorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea (PubChem CID 750418) has the molecular formula C15H12ClN3O2S and a molecular weight of 333.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea
PubChem CID750418
Molecular FormulaC15H12ClN3O2S
Molecular Weight333.80 g/mol
Exact Mass333.03
IUPAC Name1-(4-chlorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea
SMILESCOc1ccc2nc(NC(=O)Nc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C15H12ClN3O2S/c1-21-11-6-7-12-13(8-11)22-15(18-12)19-14(20)17-10-4-2-9(16)3-5-10/h2-8H,1H3,(H2,17,18,19,20)
InChIKeyJEAPDUIQVDFIQE-UHFFFAOYSA-N
XLogP4.60
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-(4-chlorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea (CID 750418) is 1-(4-chlorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea is COc1ccc2nc(NC(=O)Nc3ccc(Cl)cc3)sc2c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea?
The InChIKey is JEAPDUIQVDFIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2S/c1-21-11-6-7-12-13(8-11)22-15(18-12)19-14(20)17-10-4-2-9(16)3-5-10/h2-8H,1H3,(H2,17,18,19,20).
What are the key properties of 1-(4-chlorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea?
1-(4-chlorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea has a molecular weight of 333.80 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 750418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).