1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-(3,4-difluorophenyl)urea

C20H13F2N3OS2 — CID 163364545

IUPAC1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-(3,4-difluorophenyl)urea
SMILESO=C(Nc1ccc(Sc2nc3ccccc3s2)cc1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C20H13F2N3OS2/c21-15-10-7-13(11-16(15)22)24-19(26)23-12-5-8-14(9-6-12)27-20-25-17-3-1-2-4-18(17)28-20/h1-11H,(H2,23,24,26)
InChIKeyONYWCTDOMYLGPI-UHFFFAOYSA-N
MW413.47 g/mol
LogP6.37
Rot. Bonds4

About 1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-(3,4-difluorophenyl)urea

1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-(3,4-difluorophenyl)urea (PubChem CID 163364545) has the molecular formula C20H13F2N3OS2 and a molecular weight of 413.47 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-(3,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-(3,4-difluorophenyl)urea
PubChem CID163364545
Molecular FormulaC20H13F2N3OS2
Molecular Weight413.47 g/mol
Exact Mass413.05
IUPAC Name1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-(3,4-difluorophenyl)urea
SMILESO=C(Nc1ccc(Sc2nc3ccccc3s2)cc1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C20H13F2N3OS2/c21-15-10-7-13(11-16(15)22)24-19(26)23-12-5-8-14(9-6-12)27-20-25-17-3-1-2-4-18(17)28-20/h1-11H,(H2,23,24,26)
InChIKeyONYWCTDOMYLGPI-UHFFFAOYSA-N
XLogP6.37
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-(3,4-difluorophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(4-fluorophenyl)urea
CID 163364546
N-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-methylbenzamide
CID 163752210
1-(3,4-difluorophenyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea
CID 122286135
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-nitrophenyl]-2-fluorobenzamide
CID 3114905
4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromobenzoic acid
CID 107282625
2-[[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]hydrazinylidene]propanedinitrile
CID 169339731
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chlorophenyl)urea
CID 46381124
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide
CID 7756911
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-chlorophenyl)propanamide
CID 7865333
1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]ethanol
CID 63814574
1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2,5-difluorophenyl)urea
CID 46381187
[4-[3-(1,3-benzothiazol-2-ylsulfanyl)propanoylamino]phenyl] thiocyanate
CID 23853901

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-(3,4-difluorophenyl)urea?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-(3,4-difluorophenyl)urea (CID 163364545) is 1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-(3,4-difluorophenyl)urea.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-(3,4-difluorophenyl)urea?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-(3,4-difluorophenyl)urea is O=C(Nc1ccc(Sc2nc3ccccc3s2)cc1)Nc1ccc(F)c(F)c1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-(3,4-difluorophenyl)urea?
The InChIKey is ONYWCTDOMYLGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N3OS2/c21-15-10-7-13(11-16(15)22)24-19(26)23-12-5-8-14(9-6-12)27-20-25-17-3-1-2-4-18(17)28-20/h1-11H,(H2,23,24,26).
What are the key properties of 1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-(3,4-difluorophenyl)urea?
1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-(3,4-difluorophenyl)urea has a molecular weight of 413.47 g/mol, XLogP of 6.37, 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-ylsulfanyl)phenyl]-3-(3,4-difluorophenyl)urea is sourced from PubChem (CID 163364545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).