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

C21H17N3O2S — CID 46381122

IUPAC1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H17N3O2S/c1-26-18-8-4-2-6-16(18)24-21(25)22-15-12-10-14(11-13-15)20-23-17-7-3-5-9-19(17)27-20/h2-13H,1H3,(H2,22,24,25)
InChIKeyMFJSAHINNUDCJJ-UHFFFAOYSA-N
MW375.45 g/mol
LogP5.62
Rot. Bonds4

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

1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxyphenyl)urea (PubChem CID 46381122) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxyphenyl)urea
PubChem CID46381122
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H17N3O2S/c1-26-18-8-4-2-6-16(18)24-21(25)22-15-12-10-14(11-13-15)20-23-17-7-3-5-9-19(17)27-20/h2-13H,1H3,(H2,22,24,25)
InChIKeyMFJSAHINNUDCJJ-UHFFFAOYSA-N
XLogP5.62
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-(5-chloro-2,4-dimethoxyphenyl)urea
CID 46381141
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3,4-dimethylphenyl)urea
CID 46381130
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 22782424
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2,4-dimethylphenyl)urea
CID 46381150
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-dichlorophenyl)urea
CID 2738352
1-(2-methoxyphenyl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 8853021
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 110894586
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chlorophenyl)urea
CID 46381124
4-[(2-methoxyphenyl)carbamoylamino]benzoic acid
CID 853793
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methylprop-2-enamide
CID 9349652

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxyphenyl)urea (CID 46381122) is 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxyphenyl)urea?
The InChIKey is MFJSAHINNUDCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-26-18-8-4-2-6-16(18)24-21(25)22-15-12-10-14(11-13-15)20-23-17-7-3-5-9-19(17)27-20/h2-13H,1H3,(H2,22,24,25).
What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxyphenyl)urea?
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxyphenyl)urea has a molecular weight of 375.45 g/mol, XLogP of 5.62, 4 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-yl)phenyl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 46381122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).