3-amino-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-6-(1,3-thiazol-2-yl)-4-(trifluoromethyl)pyridin-2-one

C17H16F3N3OS — CID 88911447

IUPAC3-amino-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-6-(1,3-thiazol-2-yl)-4-(trifluoromethyl)pyridin-2-one
SMILESC=C/C=C\C(=C/C)Cn1c(-c2nccs2)cc(C(F)(F)F)c(N)c1=O
InChIInChI=1S/C17H16F3N3OS/c1-3-5-6-11(4-2)10-23-13(15-22-7-8-25-15)9-12(17(18,19)20)14(21)16(23)24/h3-9H,1,10,21H2,2H3/b6-5-,11-4+
InChIKeyNTUZCGYUECDCNN-VWXLBWAMSA-N
MW367.40 g/mol
LogP4.26
Rot. Bonds5

About 3-amino-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-6-(1,3-thiazol-2-yl)-4-(trifluoromethyl)pyridin-2-one

3-amino-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-6-(1,3-thiazol-2-yl)-4-(trifluoromethyl)pyridin-2-one (PubChem CID 88911447) has the molecular formula C17H16F3N3OS and a molecular weight of 367.40 g/mol. Its IUPAC name is 3-amino-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-6-(1,3-thiazol-2-yl)-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-amino-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-6-(1,3-thiazol-2-yl)-4-(trifluoromethyl)pyridin-2-one
PubChem CID88911447
Molecular FormulaC17H16F3N3OS
Molecular Weight367.40 g/mol
Exact Mass367.10
IUPAC Name3-amino-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-6-(1,3-thiazol-2-yl)-4-(trifluoromethyl)pyridin-2-one
SMILESC=C/C=C\C(=C/C)Cn1c(-c2nccs2)cc(C(F)(F)F)c(N)c1=O
InChIInChI=1S/C17H16F3N3OS/c1-3-5-6-11(4-2)10-23-13(15-22-7-8-25-15)9-12(17(18,19)20)14(21)16(23)24/h3-9H,1,10,21H2,2H3/b6-5-,11-4+
InChIKeyNTUZCGYUECDCNN-VWXLBWAMSA-N
XLogP4.26
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-6-(1,3-thiazol-2-yl)-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-amino-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-6-(1,3-thiazol-2-yl)-4-(trifluoromethyl)pyridin-2-one (CID 88911447) is 3-amino-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-6-(1,3-thiazol-2-yl)-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-amino-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-6-(1,3-thiazol-2-yl)-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-amino-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-6-(1,3-thiazol-2-yl)-4-(trifluoromethyl)pyridin-2-one is C=C/C=C\C(=C/C)Cn1c(-c2nccs2)cc(C(F)(F)F)c(N)c1=O.
What is the InChIKey of 3-amino-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-6-(1,3-thiazol-2-yl)-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is NTUZCGYUECDCNN-VWXLBWAMSA-N. The full InChI is InChI=1S/C17H16F3N3OS/c1-3-5-6-11(4-2)10-23-13(15-22-7-8-25-15)9-12(17(18,19)20)14(21)16(23)24/h3-9H,1,10,21H2,2H3/b6-5-,11-4+.
What are the key properties of 3-amino-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-6-(1,3-thiazol-2-yl)-4-(trifluoromethyl)pyridin-2-one?
3-amino-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-6-(1,3-thiazol-2-yl)-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 367.40 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-6-(1,3-thiazol-2-yl)-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 88911447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).