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

C12H14N2OS — CID 174019339

IUPAC4-amino-3-[5-[(3E)-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
InChIInChI=1S/C12H14N2OS/c1-4-9(5-2)11-7-14-12(16-11)10(6-13)8(3)15/h4-7H,1,13H2,2-3H3/b9-5+,10-6?
InChIKeyNTCLGJBFWSXSNM-IIWBTEQSSA-N
MW234.32 g/mol
LogP2.62
Rot. Bonds4

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

4-amino-3-[5-[(3E)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one (PubChem CID 174019339) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 4-amino-3-[5-[(3E)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one.

Molecular Properties

Compound Name4-amino-3-[5-[(3E)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one
PubChem CID174019339
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name4-amino-3-[5-[(3E)-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
InChIInChI=1S/C12H14N2OS/c1-4-9(5-2)11-7-14-12(16-11)10(6-13)8(3)15/h4-7H,1,13H2,2-3H3/b9-5+,10-6?
InChIKeyNTCLGJBFWSXSNM-IIWBTEQSSA-N
XLogP2.62
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.62
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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Related Compounds

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
(2E,4Z)-6-[2-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1,3-thiazol-5-yl]-N,2-dimethylhepta-2,4,6-trienamide
CID 144304118
(2E,3Z)-1-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-ethylidenehexa-3,5-dien-1-one
CID 145277641
(Z)-4-amino-3-[5-[(3E)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one
CID 164547813
(Z)-4-amino-3-[5-[(E)-2-amino-4-methyliminopent-2-en-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one;butane;ethane
CID 170636034
4-amino-3-[5-[(E)-3-methoxyprop-1-enyl]-1,3-thiazol-2-yl]but-3-en-2-one
CID 174019309
4-Amino-3-[5-(2,4-dimethylpenta-1,3-dien-3-yl)-1,3-thiazol-2-yl]but-3-en-2-one
CID 174019344
2-[[3-amino-2-[5-[(3E)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-3-methyl-2,3-dihydrothiophene-5-carboxamide
CID 174019357
3-Methyl-4-(2-methyl-1,3-thiazol-5-yl)but-3-en-2-one
CID 103090992
3-Methyl-1-(2-methyl-1,3-thiazol-5-yl)but-2-en-1-one
CID 108045889
1-[2-(2-Hydroxypyridin-3-yl)-1,3-thiazol-5-yl]ethan-1-one
CID 164644661
4-[2-(Propan-2-yl)-1,3-thiazol-5-yl]but-3-en-2-one
CID 165839151

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[5-[(3E)-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)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one (CID 174019339) is 4-amino-3-[5-[(3E)-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)-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)-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.
What is the InChIKey of 4-amino-3-[5-[(3E)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one?
The InChIKey is NTCLGJBFWSXSNM-IIWBTEQSSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-4-9(5-2)11-7-14-12(16-11)10(6-13)8(3)15/h4-7H,1,13H2,2-3H3/b9-5+,10-6?.
What are the key properties of 4-amino-3-[5-[(3E)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one?
4-amino-3-[5-[(3E)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one has a molecular weight of 234.32 g/mol, XLogP of 2.62, 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)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one is sourced from PubChem (CID 174019339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).