1-(3-cyanophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea

C16H9F3N4O2S — CID 146255052

IUPAC1-(3-cyanophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
SMILESN#Cc1cccc(NC(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)c1
InChIInChI=1S/C16H9F3N4O2S/c17-16(18,19)25-11-4-5-12-13(7-11)26-15(22-12)23-14(24)21-10-3-1-2-9(6-10)8-20/h1-7H,(H2,21,22,23,24)
InChIKeyOLCWGRUFVUFSBJ-UHFFFAOYSA-N
MW378.34 g/mol
LogP4.71
Rot. Bonds3

About 1-(3-cyanophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea

1-(3-cyanophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea (PubChem CID 146255052) has the molecular formula C16H9F3N4O2S and a molecular weight of 378.34 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
PubChem CID146255052
Molecular FormulaC16H9F3N4O2S
Molecular Weight378.34 g/mol
Exact Mass378.04
IUPAC Name1-(3-cyanophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
SMILESN#Cc1cccc(NC(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)c1
InChIInChI=1S/C16H9F3N4O2S/c17-16(18,19)25-11-4-5-12-13(7-11)26-15(22-12)23-14(24)21-10-3-1-2-9(6-10)8-20/h1-7H,(H2,21,22,23,24)
InChIKeyOLCWGRUFVUFSBJ-UHFFFAOYSA-N
XLogP4.71
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-cyano-3,5-difluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 146255164
1-(3-chloro-4-hydroxyphenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 127053135
N-methyl-4-[[2-[[3-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
CID 175678406
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
1-(3-cyano-5-fluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 146242455
3-hydroxy-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoic acid
CID 127049610
3-cyano-N-(6-phenoxy-1,3-benzothiazol-2-yl)benzamide
CID 7948379
3-(methanesulfonamido)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide
CID 35994079
3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185
1-(6-cyano-1,3-benzothiazol-2-yl)-3-[3-[2-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethoxy]ethoxy]phenyl]urea
CID 146254975
4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]but-2-enoic acid
CID 171905318
1-(3-cyanophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488782

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea (CID 146255052) is 1-(3-cyanophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea is N#Cc1cccc(NC(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea?
The InChIKey is OLCWGRUFVUFSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N4O2S/c17-16(18,19)25-11-4-5-12-13(7-11)26-15(22-12)23-14(24)21-10-3-1-2-9(6-10)8-20/h1-7H,(H2,21,22,23,24).
What are the key properties of 1-(3-cyanophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea?
1-(3-cyanophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea has a molecular weight of 378.34 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 146255052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).