4-amino-3-[5-[(3E)-2-(trifluoromethyl)penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one

C13H13F3N2OS — CID 174019343

IUPAC4-amino-3-[5-[(3E)-2-(trifluoromethyl)penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one
SMILESC=C(/C(=C\C)c1cnc(C(=CN)C(C)=O)s1)C(F)(F)F
InChIInChI=1S/C13H13F3N2OS/c1-4-9(7(2)13(14,15)16)11-6-18-12(20-11)10(5-17)8(3)19/h4-6H,2,17H2,1,3H3/b9-4+,10-5?
InChIKeyXDZWWBFASVBJHZ-KWBNEJDUSA-N
MW302.32 g/mol
LogP3.55
Rot. Bonds4

About 4-amino-3-[5-[(3E)-2-(trifluoromethyl)penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one

4-amino-3-[5-[(3E)-2-(trifluoromethyl)penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one (PubChem CID 174019343) has the molecular formula C13H13F3N2OS and a molecular weight of 302.32 g/mol. Its IUPAC name is 4-amino-3-[5-[(3E)-2-(trifluoromethyl)penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one.

Molecular Properties

Compound Name4-amino-3-[5-[(3E)-2-(trifluoromethyl)penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one
PubChem CID174019343
Molecular FormulaC13H13F3N2OS
Molecular Weight302.32 g/mol
Exact Mass302.07
IUPAC Name4-amino-3-[5-[(3E)-2-(trifluoromethyl)penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one
SMILESC=C(/C(=C\C)c1cnc(C(=CN)C(C)=O)s1)C(F)(F)F
InChIInChI=1S/C13H13F3N2OS/c1-4-9(7(2)13(14,15)16)11-6-18-12(20-11)10(5-17)8(3)19/h4-6H,2,17H2,1,3H3/b9-4+,10-5?
InChIKeyXDZWWBFASVBJHZ-KWBNEJDUSA-N
XLogP3.55
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[5-[(3E)-2-(trifluoromethyl)penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one?
The IUPAC name of 4-amino-3-[5-[(3E)-2-(trifluoromethyl)penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one (CID 174019343) is 4-amino-3-[5-[(3E)-2-(trifluoromethyl)penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one.
What is the SMILES notation for 4-amino-3-[5-[(3E)-2-(trifluoromethyl)penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one?
The canonical SMILES for 4-amino-3-[5-[(3E)-2-(trifluoromethyl)penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one is C=C(/C(=C\C)c1cnc(C(=CN)C(C)=O)s1)C(F)(F)F.
What is the InChIKey of 4-amino-3-[5-[(3E)-2-(trifluoromethyl)penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one?
The InChIKey is XDZWWBFASVBJHZ-KWBNEJDUSA-N. The full InChI is InChI=1S/C13H13F3N2OS/c1-4-9(7(2)13(14,15)16)11-6-18-12(20-11)10(5-17)8(3)19/h4-6H,2,17H2,1,3H3/b9-4+,10-5?.
What are the key properties of 4-amino-3-[5-[(3E)-2-(trifluoromethyl)penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one?
4-amino-3-[5-[(3E)-2-(trifluoromethyl)penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one has a molecular weight of 302.32 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[5-[(3E)-2-(trifluoromethyl)penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one is sourced from PubChem (CID 174019343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).