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

C11H6F3N3O4S — CID 121320446

IUPAC(4-nitrophenyl) N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate
SMILESO=C(Nc1ncc(C(F)(F)F)s1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H6F3N3O4S/c12-11(13,14)8-5-15-9(22-8)16-10(18)21-7-3-1-6(2-4-7)17(19)20/h1-5H,(H,15,16,18)
InChIKeyCEWDTAYHRKVKJT-UHFFFAOYSA-N
MW333.25 g/mol
LogP3.68
Rot. Bonds3

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

(4-nitrophenyl) N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate (PubChem CID 121320446) has the molecular formula C11H6F3N3O4S and a molecular weight of 333.25 g/mol. Its IUPAC name is (4-nitrophenyl) N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate
PubChem CID121320446
Molecular FormulaC11H6F3N3O4S
Molecular Weight333.25 g/mol
Exact Mass333.00
IUPAC Name(4-nitrophenyl) N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate
SMILESO=C(Nc1ncc(C(F)(F)F)s1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H6F3N3O4S/c12-11(13,14)8-5-15-9(22-8)16-10(18)21-7-3-1-6(2-4-7)17(19)20/h1-5H,(H,15,16,18)
InChIKeyCEWDTAYHRKVKJT-UHFFFAOYSA-N
XLogP3.68
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate (CID 121320446) is (4-nitrophenyl) N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate is O=C(Nc1ncc(C(F)(F)F)s1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate?
The InChIKey is CEWDTAYHRKVKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3N3O4S/c12-11(13,14)8-5-15-9(22-8)16-10(18)21-7-3-1-6(2-4-7)17(19)20/h1-5H,(H,15,16,18).
What are the key properties of (4-nitrophenyl) N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate?
(4-nitrophenyl) N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate has a molecular weight of 333.25 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 121320446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).