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

C11H14N2O2S — CID 174019309

IUPAC4-amino-3-[5-[(E)-3-methoxyprop-1-enyl]-1,3-thiazol-2-yl]but-3-en-2-one
SMILESCOC/C=C/c1cnc(C(=CN)C(C)=O)s1
InChIInChI=1S/C11H14N2O2S/c1-8(14)10(6-12)11-13-7-9(16-11)4-3-5-15-2/h3-4,6-7H,5,12H2,1-2H3/b4-3+,10-6?
InChIKeyBTKYFAGWPKKDNH-ZLHZVOGHSA-N
MW238.31 g/mol
LogP1.69
Rot. Bonds5

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

4-amino-3-[5-[(E)-3-methoxyprop-1-enyl]-1,3-thiazol-2-yl]but-3-en-2-one (PubChem CID 174019309) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 4-amino-3-[5-[(E)-3-methoxyprop-1-enyl]-1,3-thiazol-2-yl]but-3-en-2-one.

Molecular Properties

Compound Name4-amino-3-[5-[(E)-3-methoxyprop-1-enyl]-1,3-thiazol-2-yl]but-3-en-2-one
PubChem CID174019309
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name4-amino-3-[5-[(E)-3-methoxyprop-1-enyl]-1,3-thiazol-2-yl]but-3-en-2-one
SMILESCOC/C=C/c1cnc(C(=CN)C(C)=O)s1
InChIInChI=1S/C11H14N2O2S/c1-8(14)10(6-12)11-13-7-9(16-11)4-3-5-15-2/h3-4,6-7H,5,12H2,1-2H3/b4-3+,10-6?
InChIKeyBTKYFAGWPKKDNH-ZLHZVOGHSA-N
XLogP1.69
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3Z)-5-[5-(aminomethyl)-1,3-thiazol-2-yl]-2-methylidenehexa-3,5-dienoate
CID 145277501
(Z)-4-amino-3-[5-[(3E)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one
CID 164547813
4-amino-3-[5-[(3E)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one
CID 174019339
4-Amino-3-[5-(2,4-dimethylpenta-1,3-dien-3-yl)-1,3-thiazol-2-yl]but-3-en-2-one
CID 174019344

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[5-[(E)-3-methoxyprop-1-enyl]-1,3-thiazol-2-yl]but-3-en-2-one?
The IUPAC name of 4-amino-3-[5-[(E)-3-methoxyprop-1-enyl]-1,3-thiazol-2-yl]but-3-en-2-one (CID 174019309) is 4-amino-3-[5-[(E)-3-methoxyprop-1-enyl]-1,3-thiazol-2-yl]but-3-en-2-one.
What is the SMILES notation for 4-amino-3-[5-[(E)-3-methoxyprop-1-enyl]-1,3-thiazol-2-yl]but-3-en-2-one?
The canonical SMILES for 4-amino-3-[5-[(E)-3-methoxyprop-1-enyl]-1,3-thiazol-2-yl]but-3-en-2-one is COC/C=C/c1cnc(C(=CN)C(C)=O)s1.
What is the InChIKey of 4-amino-3-[5-[(E)-3-methoxyprop-1-enyl]-1,3-thiazol-2-yl]but-3-en-2-one?
The InChIKey is BTKYFAGWPKKDNH-ZLHZVOGHSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-8(14)10(6-12)11-13-7-9(16-11)4-3-5-15-2/h3-4,6-7H,5,12H2,1-2H3/b4-3+,10-6?.
What are the key properties of 4-amino-3-[5-[(E)-3-methoxyprop-1-enyl]-1,3-thiazol-2-yl]but-3-en-2-one?
4-amino-3-[5-[(E)-3-methoxyprop-1-enyl]-1,3-thiazol-2-yl]but-3-en-2-one has a molecular weight of 238.31 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[5-[(E)-3-methoxyprop-1-enyl]-1,3-thiazol-2-yl]but-3-en-2-one is sourced from PubChem (CID 174019309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).