1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(3-chlorophenyl)urea

C21H16ClN3O2S — CID 155534569

IUPAC1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(3-chlorophenyl)urea
SMILESO=C(Nc1ccc(OCc2nc3ccccc3s2)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C21H16ClN3O2S/c22-14-4-3-5-16(12-14)24-21(26)23-15-8-10-17(11-9-15)27-13-20-25-18-6-1-2-7-19(18)28-20/h1-12H,13H2,(H2,23,24,26)
InChIKeyYUJUWTKAAYMVNM-UHFFFAOYSA-N
MW409.90 g/mol
LogP6.17
Rot. Bonds5

About 1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(3-chlorophenyl)urea

1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(3-chlorophenyl)urea (PubChem CID 155534569) has the molecular formula C21H16ClN3O2S and a molecular weight of 409.90 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(3-chlorophenyl)urea
PubChem CID155534569
Molecular FormulaC21H16ClN3O2S
Molecular Weight409.90 g/mol
Exact Mass409.07
IUPAC Name1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(3-chlorophenyl)urea
SMILESO=C(Nc1ccc(OCc2nc3ccccc3s2)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C21H16ClN3O2S/c22-14-4-3-5-16(12-14)24-21(26)23-15-8-10-17(11-9-15)27-13-20-25-18-6-1-2-7-19(18)28-20/h1-12H,13H2,(H2,23,24,26)
InChIKeyYUJUWTKAAYMVNM-UHFFFAOYSA-N
XLogP6.17
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.90
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-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-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(3-chlorophenyl)urea?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(3-chlorophenyl)urea (CID 155534569) is 1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(3-chlorophenyl)urea is O=C(Nc1ccc(OCc2nc3ccccc3s2)cc1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(3-chlorophenyl)urea?
The InChIKey is YUJUWTKAAYMVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2S/c22-14-4-3-5-16(12-14)24-21(26)23-15-8-10-17(11-9-15)27-13-20-25-18-6-1-2-7-19(18)28-20/h1-12H,13H2,(H2,23,24,26).
What are the key properties of 1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(3-chlorophenyl)urea?
1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(3-chlorophenyl)urea has a molecular weight of 409.90 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 155534569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).