4-[2-[3-[[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile

C18H13F3N4O2S — CID 162591343

IUPAC4-[2-[3-[[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile
SMILESC=S(=O)(Nc1cccc(Nc2ncc(-c3ccc(C#N)cc3)o2)c1)C(F)(F)F
InChIInChI=1S/C18H13F3N4O2S/c1-28(26,18(19,20)21)25-15-4-2-3-14(9-15)24-17-23-11-16(27-17)13-7-5-12(10-22)6-8-13/h2-9,11H,1H2,(H,23,24)(H,25,26)
InChIKeyPMQAWQSHJLVTFC-UHFFFAOYSA-N
MW406.39 g/mol
LogP4.52
Rot. Bonds5

About 4-[2-[3-[[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile

4-[2-[3-[[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile (PubChem CID 162591343) has the molecular formula C18H13F3N4O2S and a molecular weight of 406.39 g/mol. Its IUPAC name is 4-[2-[3-[[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[3-[[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile
PubChem CID162591343
Molecular FormulaC18H13F3N4O2S
Molecular Weight406.39 g/mol
Exact Mass406.07
IUPAC Name4-[2-[3-[[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile
SMILESC=S(=O)(Nc1cccc(Nc2ncc(-c3ccc(C#N)cc3)o2)c1)C(F)(F)F
InChIInChI=1S/C18H13F3N4O2S/c1-28(26,18(19,20)21)25-15-4-2-3-14(9-15)24-17-23-11-16(27-17)13-7-5-12(10-22)6-8-13/h2-9,11H,1H2,(H,23,24)(H,25,26)
InChIKeyPMQAWQSHJLVTFC-UHFFFAOYSA-N
XLogP4.52
TPSA90.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1-N-(5-phthalazin-6-yl-1,3-oxazol-2-yl)benzene-1,3-diamine
CID 157095147
4-[[5-(4-nitrophenyl)-1,3-oxazol-2-yl]amino]benzonitrile
CID 162640026
N-[3-[[5-(1,3-benzoxazol-6-yl)-1,3-oxazol-2-yl]amino]phenyl]methanesulfonamide
CID 71472295
N-(3-ethylsulfonylphenyl)-5-phenyl-1,3-oxazol-2-amine
CID 5329848
3-[[5-(4-cyanophenyl)-1,3-oxazol-2-yl]amino]-N,N-diethyl-5-methoxybenzamide
CID 166108154
N-(3-cyanophenyl)-2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide
CID 46345289
4-[2-[2-chloro-5-[[2-(4-cyanophenyl)-2-oxoethyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile
CID 11965601
1-[3-[2-[4-(trifluoromethyl)anilino]-1,3-oxazol-5-yl]phenyl]ethanone
CID 157392121
2-(3-acetylanilino)-N-(4-cyanophenyl)pyrimidine-5-carboxamide
CID 109270091
3-[2-(4-fluoroanilino)-1,3-oxazol-5-yl]benzoic acid
CID 139441300
N-(4-cyanophenyl)-6-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 109164420
3-[(5-isoquinolin-6-yl-1,3-oxazol-2-yl)amino]phenol
CID 71060396

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile?
The IUPAC name of 4-[2-[3-[[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile (CID 162591343) is 4-[2-[3-[[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-[3-[[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile?
The canonical SMILES for 4-[2-[3-[[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile is C=S(=O)(Nc1cccc(Nc2ncc(-c3ccc(C#N)cc3)o2)c1)C(F)(F)F.
What is the InChIKey of 4-[2-[3-[[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile?
The InChIKey is PMQAWQSHJLVTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O2S/c1-28(26,18(19,20)21)25-15-4-2-3-14(9-15)24-17-23-11-16(27-17)13-7-5-12(10-22)6-8-13/h2-9,11H,1H2,(H,23,24)(H,25,26).
What are the key properties of 4-[2-[3-[[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile?
4-[2-[3-[[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile has a molecular weight of 406.39 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]amino]anilino]-1,3-oxazol-5-yl]benzonitrile is sourced from PubChem (CID 162591343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).