(4-nitrophenyl)-[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanone

C17H9F3N2O3S — CID 162692056

IUPAC(4-nitrophenyl)-[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)c1c(-c2ccccc2)nsc1C(F)(F)F
InChIInChI=1S/C17H9F3N2O3S/c18-17(19,20)16-13(14(21-26-16)10-4-2-1-3-5-10)15(23)11-6-8-12(9-7-11)22(24)25/h1-9H
InChIKeyQXYXSULLHSKAHK-UHFFFAOYSA-N
MW378.33 g/mol
LogP4.97
Rot. Bonds4

About (4-nitrophenyl)-[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanone

(4-nitrophenyl)-[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanone (PubChem CID 162692056) has the molecular formula C17H9F3N2O3S and a molecular weight of 378.33 g/mol. Its IUPAC name is (4-nitrophenyl)-[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanone.

Molecular Properties

Compound Name(4-nitrophenyl)-[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanone
PubChem CID162692056
Molecular FormulaC17H9F3N2O3S
Molecular Weight378.33 g/mol
Exact Mass378.03
IUPAC Name(4-nitrophenyl)-[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)c1c(-c2ccccc2)nsc1C(F)(F)F
InChIInChI=1S/C17H9F3N2O3S/c18-17(19,20)16-13(14(21-26-16)10-4-2-1-3-5-10)15(23)11-6-8-12(9-7-11)22(24)25/h1-9H
InChIKeyQXYXSULLHSKAHK-UHFFFAOYSA-N
XLogP4.97
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)-[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanone
CID 162692086
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
chloro-[chloro(difluoro)methyl]sulfanyl-difluoromethane;(4-nitrophenyl)-phenylmethanone
CID 174813783
nitrobenzene;2,2,2-trifluoroacetic acid
CID 161110469
(4-nitrophenyl)-(2-phenylquinolin-3-yl)methanone
CID 137346253
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
carbamodithioic acid;(4-nitrophenyl)-phenylmethanone
CID 174955967
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149
carbamic acid;nitrobenzene
CID 66874578
nitrobenzene;urea
CID 22364416
3-phenyl-5-(trifluoromethyl)-1,2-thiazole-4-carbaldehyde
CID 175198567

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanone?
The IUPAC name of (4-nitrophenyl)-[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanone (CID 162692056) is (4-nitrophenyl)-[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanone.
What is the SMILES notation for (4-nitrophenyl)-[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanone?
The canonical SMILES for (4-nitrophenyl)-[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanone is O=C(c1ccc([N+](=O)[O-])cc1)c1c(-c2ccccc2)nsc1C(F)(F)F.
What is the InChIKey of (4-nitrophenyl)-[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanone?
The InChIKey is QXYXSULLHSKAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3N2O3S/c18-17(19,20)16-13(14(21-26-16)10-4-2-1-3-5-10)15(23)11-6-8-12(9-7-11)22(24)25/h1-9H.
What are the key properties of (4-nitrophenyl)-[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanone?
(4-nitrophenyl)-[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanone has a molecular weight of 378.33 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanone is sourced from PubChem (CID 162692056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).