(5Z)-2-amino-5-[[4-(2,2,2-trifluoroethoxy)quinolin-6-yl]methylidene]-1,3-thiazol-4-one

C15H10F3N3O2S — CID 58615382

IUPAC(5Z)-2-amino-5-[[4-(2,2,2-trifluoroethoxy)quinolin-6-yl]methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)/C(=C/c2ccc3nccc(OCC(F)(F)F)c3c2)S1
InChIInChI=1S/C15H10F3N3O2S/c16-15(17,18)7-23-11-3-4-20-10-2-1-8(5-9(10)11)6-12-13(22)21-14(19)24-12/h1-6H,7H2,(H2,19,21,22)/b12-6-
InChIKeyUIBDNHCELGYNRP-SDQBBNPISA-N
MW353.33 g/mol
LogP3.10
Rot. Bonds3

About (5Z)-2-amino-5-[[4-(2,2,2-trifluoroethoxy)quinolin-6-yl]methylidene]-1,3-thiazol-4-one

(5Z)-2-amino-5-[[4-(2,2,2-trifluoroethoxy)quinolin-6-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 58615382) has the molecular formula C15H10F3N3O2S and a molecular weight of 353.33 g/mol. Its IUPAC name is (5Z)-2-amino-5-[[4-(2,2,2-trifluoroethoxy)quinolin-6-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-amino-5-[[4-(2,2,2-trifluoroethoxy)quinolin-6-yl]methylidene]-1,3-thiazol-4-one
PubChem CID58615382
Molecular FormulaC15H10F3N3O2S
Molecular Weight353.33 g/mol
Exact Mass353.04
IUPAC Name(5Z)-2-amino-5-[[4-(2,2,2-trifluoroethoxy)quinolin-6-yl]methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)/C(=C/c2ccc3nccc(OCC(F)(F)F)c3c2)S1
InChIInChI=1S/C15H10F3N3O2S/c16-15(17,18)7-23-11-3-4-20-10-2-1-8(5-9(10)11)6-12-13(22)21-14(19)24-12/h1-6H,7H2,(H2,19,21,22)/b12-6-
InChIKeyUIBDNHCELGYNRP-SDQBBNPISA-N
XLogP3.10
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-5-[[4-(2,2,2-trifluoroethoxy)quinolin-6-yl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-amino-5-[[4-(2,2,2-trifluoroethoxy)quinolin-6-yl]methylidene]-1,3-thiazol-4-one (CID 58615382) is (5Z)-2-amino-5-[[4-(2,2,2-trifluoroethoxy)quinolin-6-yl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-amino-5-[[4-(2,2,2-trifluoroethoxy)quinolin-6-yl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-amino-5-[[4-(2,2,2-trifluoroethoxy)quinolin-6-yl]methylidene]-1,3-thiazol-4-one is NC1=NC(=O)/C(=C/c2ccc3nccc(OCC(F)(F)F)c3c2)S1.
What is the InChIKey of (5Z)-2-amino-5-[[4-(2,2,2-trifluoroethoxy)quinolin-6-yl]methylidene]-1,3-thiazol-4-one?
The InChIKey is UIBDNHCELGYNRP-SDQBBNPISA-N. The full InChI is InChI=1S/C15H10F3N3O2S/c16-15(17,18)7-23-11-3-4-20-10-2-1-8(5-9(10)11)6-12-13(22)21-14(19)24-12/h1-6H,7H2,(H2,19,21,22)/b12-6-.
What are the key properties of (5Z)-2-amino-5-[[4-(2,2,2-trifluoroethoxy)quinolin-6-yl]methylidene]-1,3-thiazol-4-one?
(5Z)-2-amino-5-[[4-(2,2,2-trifluoroethoxy)quinolin-6-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 353.33 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-5-[[4-(2,2,2-trifluoroethoxy)quinolin-6-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 58615382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).