1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-chloro-2,4-dimethoxyphenyl)urea

C22H18ClN3O3S — CID 46381141

IUPAC1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-chloro-2,4-dimethoxyphenyl)urea
SMILESCOc1cc(OC)c(NC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1Cl
InChIInChI=1S/C22H18ClN3O3S/c1-28-18-12-19(29-2)17(11-15(18)23)26-22(27)24-14-9-7-13(8-10-14)21-25-16-5-3-4-6-20(16)30-21/h3-12H,1-2H3,(H2,24,26,27)
InChIKeyCMPQADMZYUAEAT-UHFFFAOYSA-N
MW439.92 g/mol
LogP6.28
Rot. Bonds5

About 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-chloro-2,4-dimethoxyphenyl)urea

1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-chloro-2,4-dimethoxyphenyl)urea (PubChem CID 46381141) has the molecular formula C22H18ClN3O3S and a molecular weight of 439.92 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-chloro-2,4-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-chloro-2,4-dimethoxyphenyl)urea
PubChem CID46381141
Molecular FormulaC22H18ClN3O3S
Molecular Weight439.92 g/mol
Exact Mass439.08
IUPAC Name1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-chloro-2,4-dimethoxyphenyl)urea
SMILESCOc1cc(OC)c(NC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1Cl
InChIInChI=1S/C22H18ClN3O3S/c1-28-18-12-19(29-2)17(11-15(18)23)26-22(27)24-14-9-7-13(8-10-14)21-25-16-5-3-4-6-20(16)30-21/h3-12H,1-2H3,(H2,24,26,27)
InChIKeyCMPQADMZYUAEAT-UHFFFAOYSA-N
XLogP6.28
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.92
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxyphenyl)urea
CID 46381122
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxy-5-methylphenyl)urea
CID 46381160
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2,4-dichlorophenyl)urea
CID 2738352
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3,4-dimethylphenyl)urea
CID 46381130
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chlorophenyl)urea
CID 46381124
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2,4-dimethylphenyl)urea
CID 46381150
1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 50827293
N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-2-chloro-4-(hydroxyamino)benzamide
CID 88990043
2-[4-(1,3-benzothiazol-2-yl)anilino]-1-(3-chloro-4-methoxyphenyl)ethanone
CID 110827659
1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]urea
CID 67053113
1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(4-fluorophenyl)urea
CID 46381228
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 22782424

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-chloro-2,4-dimethoxyphenyl)urea?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-chloro-2,4-dimethoxyphenyl)urea (CID 46381141) is 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-chloro-2,4-dimethoxyphenyl)urea.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-chloro-2,4-dimethoxyphenyl)urea?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-chloro-2,4-dimethoxyphenyl)urea is COc1cc(OC)c(NC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1Cl.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-chloro-2,4-dimethoxyphenyl)urea?
The InChIKey is CMPQADMZYUAEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3S/c1-28-18-12-19(29-2)17(11-15(18)23)26-22(27)24-14-9-7-13(8-10-14)21-25-16-5-3-4-6-20(16)30-21/h3-12H,1-2H3,(H2,24,26,27).
What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-chloro-2,4-dimethoxyphenyl)urea?
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-chloro-2,4-dimethoxyphenyl)urea has a molecular weight of 439.92 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-chloro-2,4-dimethoxyphenyl)urea is sourced from PubChem (CID 46381141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).