1-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(3-chlorophenyl)urea

C18H12ClN3OS2 — CID 2815636

IUPAC1-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(3-chlorophenyl)urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1sccc1-c1nc2ccccc2s1
InChIInChI=1S/C18H12ClN3OS2/c19-11-4-3-5-12(10-11)20-18(23)22-16-13(8-9-24-16)17-21-14-6-1-2-7-15(14)25-17/h1-10H,(H2,20,22,23)
InChIKeyXCQJCMFAGNPYPX-UHFFFAOYSA-N
MW385.90 g/mol
LogP6.32
Rot. Bonds3

About 1-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(3-chlorophenyl)urea

1-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(3-chlorophenyl)urea (PubChem CID 2815636) has the molecular formula C18H12ClN3OS2 and a molecular weight of 385.90 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(3-chlorophenyl)urea
PubChem CID2815636
Molecular FormulaC18H12ClN3OS2
Molecular Weight385.90 g/mol
Exact Mass385.01
IUPAC Name1-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(3-chlorophenyl)urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1sccc1-c1nc2ccccc2s1
InChIInChI=1S/C18H12ClN3OS2/c19-11-4-3-5-12(10-11)20-18(23)22-16-13(8-9-24-16)17-21-14-6-1-2-7-15(14)25-17/h1-10H,(H2,20,22,23)
InChIKeyXCQJCMFAGNPYPX-UHFFFAOYSA-N
XLogP6.32
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.90
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(3-chlorophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(3-chlorophenyl)urea?
The IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(3-chlorophenyl)urea (CID 2815636) is 1-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(3-chlorophenyl)urea is O=C(Nc1cccc(Cl)c1)Nc1sccc1-c1nc2ccccc2s1.
What is the InChIKey of 1-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(3-chlorophenyl)urea?
The InChIKey is XCQJCMFAGNPYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3OS2/c19-11-4-3-5-12(10-11)20-18(23)22-16-13(8-9-24-16)17-21-14-6-1-2-7-15(14)25-17/h1-10H,(H2,20,22,23).
What are the key properties of 1-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(3-chlorophenyl)urea?
1-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(3-chlorophenyl)urea has a molecular weight of 385.90 g/mol, XLogP of 6.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 2815636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).