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

C21H16FN3OS — CID 46381228

IUPAC1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(4-fluorophenyl)urea
SMILESCc1cc(-c2nc3ccccc3s2)ccc1NC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H16FN3OS/c1-13-12-14(20-24-18-4-2-3-5-19(18)27-20)6-11-17(13)25-21(26)23-16-9-7-15(22)8-10-16/h2-12H,1H3,(H2,23,25,26)
InChIKeyMSIUCTJQIXRSSE-UHFFFAOYSA-N
MW377.44 g/mol
LogP6.05
Rot. Bonds3

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

1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(4-fluorophenyl)urea (PubChem CID 46381228) has the molecular formula C21H16FN3OS and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(4-fluorophenyl)urea
PubChem CID46381228
Molecular FormulaC21H16FN3OS
Molecular Weight377.44 g/mol
Exact Mass377.10
IUPAC Name1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(4-fluorophenyl)urea
SMILESCc1cc(-c2nc3ccccc3s2)ccc1NC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H16FN3OS/c1-13-12-14(20-24-18-4-2-3-5-19(18)27-20)6-11-17(13)25-21(26)23-16-9-7-15(22)8-10-16/h2-12H,1H3,(H2,23,25,26)
InChIKeyMSIUCTJQIXRSSE-UHFFFAOYSA-N
XLogP6.05
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.44
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-(3-chlorophenyl)urea
CID 46381200
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3,4-dimethylphenyl)urea
CID 46381130
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]benzamide
CID 17100714
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxyphenyl)urea
CID 46381122
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2,6-dimethoxybenzamide
CID 46502802
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chlorobenzamide
CID 46785977
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2,4-dichlorophenyl)urea
CID 2738352
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxy-5-methylphenyl)urea
CID 46381160
1-(2-fluorophenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108866870
1-[1-(1,3-dihydroxypropan-2-yl)-2-methylbenzimidazol-5-yl]-3-[4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylphenyl]urea
CID 166375493
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-methylbenzamide
CID 17132014

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(4-fluorophenyl)urea (CID 46381228) is 1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(4-fluorophenyl)urea is Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(4-fluorophenyl)urea?
The InChIKey is MSIUCTJQIXRSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3OS/c1-13-12-14(20-24-18-4-2-3-5-19(18)27-20)6-11-17(13)25-21(26)23-16-9-7-15(22)8-10-16/h2-12H,1H3,(H2,23,25,26).
What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(4-fluorophenyl)urea?
1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(4-fluorophenyl)urea has a molecular weight of 377.44 g/mol, XLogP of 6.05, 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-(4-fluorophenyl)urea is sourced from PubChem (CID 46381228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).