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

C20H14ClN3OS — CID 46381124

IUPAC1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chlorophenyl)urea
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C20H14ClN3OS/c21-14-4-3-5-16(12-14)23-20(25)22-15-10-8-13(9-11-15)19-24-17-6-1-2-7-18(17)26-19/h1-12H,(H2,22,23,25)
InChIKeyUBGYXNDSTQQOGH-UHFFFAOYSA-N
MW379.87 g/mol
LogP6.26
Rot. Bonds3

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

1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chlorophenyl)urea (PubChem CID 46381124) has the molecular formula C20H14ClN3OS and a molecular weight of 379.87 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chlorophenyl)urea
PubChem CID46381124
Molecular FormulaC20H14ClN3OS
Molecular Weight379.87 g/mol
Exact Mass379.05
IUPAC Name1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chlorophenyl)urea
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C20H14ClN3OS/c21-14-4-3-5-16(12-14)23-20(25)22-15-10-8-13(9-11-15)19-24-17-6-1-2-7-18(17)26-19/h1-12H,(H2,22,23,25)
InChIKeyUBGYXNDSTQQOGH-UHFFFAOYSA-N
XLogP6.26
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.87
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-chlorophenyl)urea
CID 46381200
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2,4-dichlorophenyl)urea
CID 2738352
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46381159
1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)urea
CID 834850
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3,4-dimethylphenyl)urea
CID 46381130
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-chloro-2,4-dimethoxyphenyl)urea
CID 46381141
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 108888002
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2,4-dimethylphenyl)urea
CID 46381150
1-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-ethoxyphenyl)urea
CID 7120930
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 21008643
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxyphenyl)urea
CID 46381122
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 110894586

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chlorophenyl)urea?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chlorophenyl)urea (CID 46381124) is 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chlorophenyl)urea is O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chlorophenyl)urea?
The InChIKey is UBGYXNDSTQQOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3OS/c21-14-4-3-5-16(12-14)23-20(25)22-15-10-8-13(9-11-15)19-24-17-6-1-2-7-18(17)26-19/h1-12H,(H2,22,23,25).
What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chlorophenyl)urea?
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chlorophenyl)urea has a molecular weight of 379.87 g/mol, XLogP of 6.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 46381124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).