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

C17H9F4N3O4S — CID 166666644

IUPAC[4-(2-fluoro-5-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamic acid
SMILESO=C(O)N(c1cccc(C(F)(F)F)c1)c1nc(-c2cc([N+](=O)[O-])ccc2F)cs1
InChIInChI=1S/C17H9F4N3O4S/c18-13-5-4-11(24(27)28)7-12(13)14-8-29-15(22-14)23(16(25)26)10-3-1-2-9(6-10)17(19,20)21/h1-8H,(H,25,26)
InChIKeyIWCRCIRECGXCLV-UHFFFAOYSA-N
MW427.34 g/mol
LogP5.69
Rot. Bonds4

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

[4-(2-fluoro-5-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 166666644) has the molecular formula C17H9F4N3O4S and a molecular weight of 427.34 g/mol. Its IUPAC name is [4-(2-fluoro-5-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[4-(2-fluoro-5-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamic acid
PubChem CID166666644
Molecular FormulaC17H9F4N3O4S
Molecular Weight427.34 g/mol
Exact Mass427.02
IUPAC Name[4-(2-fluoro-5-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamic acid
SMILESO=C(O)N(c1cccc(C(F)(F)F)c1)c1nc(-c2cc([N+](=O)[O-])ccc2F)cs1
InChIInChI=1S/C17H9F4N3O4S/c18-13-5-4-11(24(27)28)7-12(13)14-8-29-15(22-14)23(16(25)26)10-3-1-2-9(6-10)17(19,20)21/h1-8H,(H,25,26)
InChIKeyIWCRCIRECGXCLV-UHFFFAOYSA-N
XLogP5.69
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.34
LogP ≤ 55.69
H-Bond Donors ≤ 51
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-pyridin-4-yl-1,3-thiazol-2-yl)-[3-(trifluoromethyl)phenyl]carbamic acid
CID 154485820
tert-butyl N-[4-(5-aminooxy-2-fluorophenyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]carbamate
CID 160967673
3-[2-[methyl-[2-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]amino]ethyl]-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1-[3-(trifluoromethyl)phenyl]urea
CID 156518345
1-[2-[methyl-[2-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]amino]ethyl]-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 156506658
(4-methyl-1,3-thiazol-2-yl)-(4-nitrophenyl)carbamic acid
CID 118656492
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate
CID 16523289
3-[N-(3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid
CID 50893225
3-(2-bromoethyl)-1-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-1-[3-(trifluoromethyl)phenyl]urea
CID 156518264
2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]oxyethyl-trimethylazanium iodide
CID 162457284
5-(dimethylamino)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 157240234
N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclopentanecarboxamide
CID 8892618

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluoro-5-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamic acid?
The IUPAC name of [4-(2-fluoro-5-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamic acid (CID 166666644) is [4-(2-fluoro-5-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamic acid.
What is the SMILES notation for [4-(2-fluoro-5-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamic acid?
The canonical SMILES for [4-(2-fluoro-5-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamic acid is O=C(O)N(c1cccc(C(F)(F)F)c1)c1nc(-c2cc([N+](=O)[O-])ccc2F)cs1.
What is the InChIKey of [4-(2-fluoro-5-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamic acid?
The InChIKey is IWCRCIRECGXCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F4N3O4S/c18-13-5-4-11(24(27)28)7-12(13)14-8-29-15(22-14)23(16(25)26)10-3-1-2-9(6-10)17(19,20)21/h1-8H,(H,25,26).
What are the key properties of [4-(2-fluoro-5-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamic acid?
[4-(2-fluoro-5-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 427.34 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluoro-5-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 166666644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).