(E)-2-[4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-nitrophenyl]-N,N-dimethylethenamine

C19H16FN3O2S — CID 19096625

IUPAC(E)-2-[4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-nitrophenyl]-N,N-dimethylethenamine
SMILESCN(C)/C=C/c1ccc(-c2csc(-c3ccc(F)cc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H16FN3O2S/c1-22(2)10-9-13-3-4-15(11-18(13)23(24)25)17-12-26-19(21-17)14-5-7-16(20)8-6-14/h3-12H,1-2H3/b10-9+
InChIKeyBZXSLJIIWRNJRA-MDZDMXLPSA-N
MW369.42 g/mol
LogP5.06
Rot. Bonds5

About (E)-2-[4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-nitrophenyl]-N,N-dimethylethenamine

(E)-2-[4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-nitrophenyl]-N,N-dimethylethenamine (PubChem CID 19096625) has the molecular formula C19H16FN3O2S and a molecular weight of 369.42 g/mol. Its IUPAC name is (E)-2-[4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-nitrophenyl]-N,N-dimethylethenamine.

Molecular Properties

Compound Name(E)-2-[4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-nitrophenyl]-N,N-dimethylethenamine
PubChem CID19096625
Molecular FormulaC19H16FN3O2S
Molecular Weight369.42 g/mol
Exact Mass369.09
IUPAC Name(E)-2-[4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-nitrophenyl]-N,N-dimethylethenamine
SMILESCN(C)/C=C/c1ccc(-c2csc(-c3ccc(F)cc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H16FN3O2S/c1-22(2)10-9-13-3-4-15(11-18(13)23(24)25)17-12-26-19(21-17)14-5-7-16(20)8-6-14/h3-12H,1-2H3/b10-9+
InChIKeyBZXSLJIIWRNJRA-MDZDMXLPSA-N
XLogP5.06
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.42
LogP ≤ 55.06
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-nitrophenyl]-N,N-dimethylethenamine?
The IUPAC name of (E)-2-[4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-nitrophenyl]-N,N-dimethylethenamine (CID 19096625) is (E)-2-[4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-nitrophenyl]-N,N-dimethylethenamine.
What is the SMILES notation for (E)-2-[4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-nitrophenyl]-N,N-dimethylethenamine?
The canonical SMILES for (E)-2-[4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-nitrophenyl]-N,N-dimethylethenamine is CN(C)/C=C/c1ccc(-c2csc(-c3ccc(F)cc3)n2)cc1[N+](=O)[O-].
What is the InChIKey of (E)-2-[4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-nitrophenyl]-N,N-dimethylethenamine?
The InChIKey is BZXSLJIIWRNJRA-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H16FN3O2S/c1-22(2)10-9-13-3-4-15(11-18(13)23(24)25)17-12-26-19(21-17)14-5-7-16(20)8-6-14/h3-12H,1-2H3/b10-9+.
What are the key properties of (E)-2-[4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-nitrophenyl]-N,N-dimethylethenamine?
(E)-2-[4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-nitrophenyl]-N,N-dimethylethenamine has a molecular weight of 369.42 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-nitrophenyl]-N,N-dimethylethenamine is sourced from PubChem (CID 19096625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).