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

C21H16ClN3OS — CID 46381200

IUPAC1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-chlorophenyl)urea
SMILESCc1cc(-c2nc3ccccc3s2)ccc1NC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H16ClN3OS/c1-13-11-14(20-24-18-7-2-3-8-19(18)27-20)9-10-17(13)25-21(26)23-16-6-4-5-15(22)12-16/h2-12H,1H3,(H2,23,25,26)
InChIKeyDVZFGDKFAZWXQF-UHFFFAOYSA-N
MW393.90 g/mol
LogP6.57
Rot. Bonds3

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

1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-chlorophenyl)urea (PubChem CID 46381200) has the molecular formula C21H16ClN3OS and a molecular weight of 393.90 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-chlorophenyl)urea
PubChem CID46381200
Molecular FormulaC21H16ClN3OS
Molecular Weight393.90 g/mol
Exact Mass393.07
IUPAC Name1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-chlorophenyl)urea
SMILESCc1cc(-c2nc3ccccc3s2)ccc1NC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H16ClN3OS/c1-13-11-14(20-24-18-7-2-3-8-19(18)27-20)9-10-17(13)25-21(26)23-16-6-4-5-15(22)12-16/h2-12H,1H3,(H2,23,25,26)
InChIKeyDVZFGDKFAZWXQF-UHFFFAOYSA-N
XLogP6.57
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.90
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chlorophenyl)urea
CID 46381124
1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(4-fluorophenyl)urea
CID 46381228
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2,4-dimethylphenyl)urea
CID 46381150
1-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-3-(3-chlorophenyl)urea
CID 980457
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2,4-dichlorophenyl)urea
CID 2738352
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chlorobenzamide
CID 46785977
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]benzamide
CID 17100714
1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)urea
CID 834850
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-methylbenzamide
CID 17132014
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3,4-dimethylphenyl)urea
CID 46381130
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-5-iodobenzamide
CID 17116673
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2,6-dimethoxybenzamide
CID 46502802

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-chlorophenyl)urea?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-chlorophenyl)urea (CID 46381200) is 1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-chlorophenyl)urea is Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-chlorophenyl)urea?
The InChIKey is DVZFGDKFAZWXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3OS/c1-13-11-14(20-24-18-7-2-3-8-19(18)27-20)9-10-17(13)25-21(26)23-16-6-4-5-15(22)12-16/h2-12H,1H3,(H2,23,25,26).
What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-chlorophenyl)urea?
1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-chlorophenyl)urea has a molecular weight of 393.90 g/mol, XLogP of 6.57, 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)-2-methylphenyl]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 46381200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).