1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2,5-difluorophenyl)urea

C20H12ClF2N3OS — CID 46381187

IUPAC1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2,5-difluorophenyl)urea
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)Nc1cc(F)ccc1F
InChIInChI=1S/C20H12ClF2N3OS/c21-14-10-12(24-20(27)26-17-9-11(22)5-8-15(17)23)6-7-13(14)19-25-16-3-1-2-4-18(16)28-19/h1-10H,(H2,24,26,27)
InChIKeyOIEUPJWNUOANDE-UHFFFAOYSA-N
MW415.85 g/mol
LogP6.54
Rot. Bonds3

About 1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2,5-difluorophenyl)urea

1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2,5-difluorophenyl)urea (PubChem CID 46381187) has the molecular formula C20H12ClF2N3OS and a molecular weight of 415.85 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2,5-difluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2,5-difluorophenyl)urea
PubChem CID46381187
Molecular FormulaC20H12ClF2N3OS
Molecular Weight415.85 g/mol
Exact Mass415.04
IUPAC Name1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2,5-difluorophenyl)urea
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)Nc1cc(F)ccc1F
InChIInChI=1S/C20H12ClF2N3OS/c21-14-10-12(24-20(27)26-17-9-11(22)5-8-15(17)23)6-7-13(14)19-25-16-3-1-2-4-18(16)28-19/h1-10H,(H2,24,26,27)
InChIKeyOIEUPJWNUOANDE-UHFFFAOYSA-N
XLogP6.54
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.85
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2-ethoxyphenyl)urea
CID 50824816
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide
CID 22781433
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2,4-dichlorophenyl)urea
CID 2738352
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 23099305
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 3530730
1-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(4-fluorophenyl)urea
CID 46381228
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chlorophenyl)urea
CID 46381124
1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(4-fluorophenyl)urea
CID 163364546
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 21008643
dimethyl (E)-2-[4-(1,3-benzothiazol-2-yl)-3-chloroanilino]but-2-enedioate
CID 168567823
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(4-methylphenoxy)acetamide
CID 2210345
N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-2,2-dimethylpropanamide
CID 17100705

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2,5-difluorophenyl)urea?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2,5-difluorophenyl)urea (CID 46381187) is 1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2,5-difluorophenyl)urea.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2,5-difluorophenyl)urea?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2,5-difluorophenyl)urea is O=C(Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)Nc1cc(F)ccc1F.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2,5-difluorophenyl)urea?
The InChIKey is OIEUPJWNUOANDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF2N3OS/c21-14-10-12(24-20(27)26-17-9-11(22)5-8-15(17)23)6-7-13(14)19-25-16-3-1-2-4-18(16)28-19/h1-10H,(H2,24,26,27).
What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2,5-difluorophenyl)urea?
1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2,5-difluorophenyl)urea has a molecular weight of 415.85 g/mol, XLogP of 6.54, 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)-3-chlorophenyl]-3-(2,5-difluorophenyl)urea is sourced from PubChem (CID 46381187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).