(4-nitrophenyl) N-[5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamate

C17H10F3N3O5S — CID 58958448

IUPAC(4-nitrophenyl) N-[5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamate
SMILESO=C(Nc1ncc(-c2cccc(OC(F)(F)F)c2)s1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H10F3N3O5S/c18-17(19,20)28-13-3-1-2-10(8-13)14-9-21-15(29-14)22-16(24)27-12-6-4-11(5-7-12)23(25)26/h1-9H,(H,21,22,24)
InChIKeyVYEIWPNYLMCYSD-UHFFFAOYSA-N
MW425.34 g/mol
LogP5.23
Rot. Bonds5

About (4-nitrophenyl) N-[5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamate

(4-nitrophenyl) N-[5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 58958448) has the molecular formula C17H10F3N3O5S and a molecular weight of 425.34 g/mol. Its IUPAC name is (4-nitrophenyl) N-[5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamate
PubChem CID58958448
Molecular FormulaC17H10F3N3O5S
Molecular Weight425.34 g/mol
Exact Mass425.03
IUPAC Name(4-nitrophenyl) N-[5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamate
SMILESO=C(Nc1ncc(-c2cccc(OC(F)(F)F)c2)s1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H10F3N3O5S/c18-17(19,20)28-13-3-1-2-10(8-13)14-9-21-15(29-14)22-16(24)27-12-6-4-11(5-7-12)23(25)26/h1-9H,(H,21,22,24)
InChIKeyVYEIWPNYLMCYSD-UHFFFAOYSA-N
XLogP5.23
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.34
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

phenyl N-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamate
CID 20829966
(4-nitrophenyl) N-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]carbamate
CID 142516803
methyl 3-[(4-nitrophenoxy)carbonylamino]benzoate
CID 19081261
(4-nitrophenyl) N-[3-(4-formylphenyl)phenyl]carbamate
CID 142150976
2-methoxy-5-nitro-3-[3-(trifluoromethoxy)phenyl]pyridine
CID 134620874
(4-nitrophenyl) N-[3-(1,2,4-oxadiazol-5-yl)phenyl]carbamate
CID 57265169
(4-nitrophenyl) N-pyridin-2-ylcarbamate
CID 10332773
5-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine
CID 13443925
4-nitro-6-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonitrile
CID 71415579
1-hydroxy-6-nitro-2-[3-(trifluoromethoxy)phenyl]benzimidazole
CID 11405030
(4-nitrophenyl) N-pyrimidin-5-ylcarbamate
CID 59536323
(4-nitrophenyl) N-[5-[N-methyl-4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate
CID 142682183

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamate (CID 58958448) is (4-nitrophenyl) N-[5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamate is O=C(Nc1ncc(-c2cccc(OC(F)(F)F)c2)s1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) N-[5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is VYEIWPNYLMCYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N3O5S/c18-17(19,20)28-13-3-1-2-10(8-13)14-9-21-15(29-14)22-16(24)27-12-6-4-11(5-7-12)23(25)26/h1-9H,(H,21,22,24).
What are the key properties of (4-nitrophenyl) N-[5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamate?
(4-nitrophenyl) N-[5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 425.34 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[5-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 58958448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).