1-(4-cyano-3,5-difluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea

C16H7F5N4O2S — CID 146255164

IUPAC1-(4-cyano-3,5-difluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
SMILESN#Cc1c(F)cc(NC(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)cc1F
InChIInChI=1S/C16H7F5N4O2S/c17-10-3-7(4-11(18)9(10)6-22)23-14(26)25-15-24-12-2-1-8(5-13(12)28-15)27-16(19,20)21/h1-5H,(H2,23,24,25,26)
InChIKeyWIOLUPWJUDJBRG-UHFFFAOYSA-N
MW414.32 g/mol
LogP4.99
Rot. Bonds3

About 1-(4-cyano-3,5-difluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea

1-(4-cyano-3,5-difluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea (PubChem CID 146255164) has the molecular formula C16H7F5N4O2S and a molecular weight of 414.32 g/mol. Its IUPAC name is 1-(4-cyano-3,5-difluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-cyano-3,5-difluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
PubChem CID146255164
Molecular FormulaC16H7F5N4O2S
Molecular Weight414.32 g/mol
Exact Mass414.02
IUPAC Name1-(4-cyano-3,5-difluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
SMILESN#Cc1c(F)cc(NC(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)cc1F
InChIInChI=1S/C16H7F5N4O2S/c17-10-3-7(4-11(18)9(10)6-22)23-14(26)25-15-24-12-2-1-8(5-13(12)28-15)27-16(19,20)21/h1-5H,(H2,23,24,25,26)
InChIKeyWIOLUPWJUDJBRG-UHFFFAOYSA-N
XLogP4.99
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.32
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(4-cyano-3,5-difluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea with MolForge

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Related Compounds

1-(3-cyanophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 146255052
1-(3-chloro-4-hydroxyphenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 127053135
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185
4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride
CID 119275202
3-hydroxy-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoic acid
CID 127049610
1-(3-cyano-5-fluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 146242455
4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]but-2-enoic acid
CID 171905318
1-(4-fluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiourea
CID 44818647
1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate
CID 118029905
2-(ethylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 122624925
methyl 5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate
CID 55823981

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-3,5-difluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-(4-cyano-3,5-difluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea (CID 146255164) is 1-(4-cyano-3,5-difluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-(4-cyano-3,5-difluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-(4-cyano-3,5-difluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea is N#Cc1c(F)cc(NC(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)cc1F.
What is the InChIKey of 1-(4-cyano-3,5-difluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea?
The InChIKey is WIOLUPWJUDJBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F5N4O2S/c17-10-3-7(4-11(18)9(10)6-22)23-14(26)25-15-24-12-2-1-8(5-13(12)28-15)27-16(19,20)21/h1-5H,(H2,23,24,25,26).
What are the key properties of 1-(4-cyano-3,5-difluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea?
1-(4-cyano-3,5-difluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea has a molecular weight of 414.32 g/mol, XLogP of 4.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-3,5-difluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 146255164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).