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

C14H18N2OS — CID 174019344

IUPAC4-amino-3-[5-(2,4-dimethylpenta-1,3-dien-3-yl)-1,3-thiazol-2-yl]but-3-en-2-one
SMILESC=C(C)C(=C(C)C)c1cnc(C(=CN)C(C)=O)s1
InChIInChI=1S/C14H18N2OS/c1-8(2)13(9(3)4)12-7-16-14(18-12)11(6-15)10(5)17/h6-7H,1,15H2,2-5H3
InChIKeyIRNSXTHXIRVVMD-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.40
Rot. Bonds4

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

4-amino-3-[5-(2,4-dimethylpenta-1,3-dien-3-yl)-1,3-thiazol-2-yl]but-3-en-2-one (PubChem CID 174019344) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 4-amino-3-[5-(2,4-dimethylpenta-1,3-dien-3-yl)-1,3-thiazol-2-yl]but-3-en-2-one.

Molecular Properties

Compound Name4-amino-3-[5-(2,4-dimethylpenta-1,3-dien-3-yl)-1,3-thiazol-2-yl]but-3-en-2-one
PubChem CID174019344
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name4-amino-3-[5-(2,4-dimethylpenta-1,3-dien-3-yl)-1,3-thiazol-2-yl]but-3-en-2-one
SMILESC=C(C)C(=C(C)C)c1cnc(C(=CN)C(C)=O)s1
InChIInChI=1S/C14H18N2OS/c1-8(2)13(9(3)4)12-7-16-14(18-12)11(6-15)10(5)17/h6-7H,1,15H2,2-5H3
InChIKeyIRNSXTHXIRVVMD-UHFFFAOYSA-N
XLogP3.40
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.40
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
(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-[(3E)-penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one
CID 174019339
(Z)-4-amino-3-[5-[(E)-2-amino-4-methyliminopent-2-en-3-yl]-1,3-thiazol-2-yl]but-3-en-2-one
CID 170636035

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[5-(2,4-dimethylpenta-1,3-dien-3-yl)-1,3-thiazol-2-yl]but-3-en-2-one?
The IUPAC name of 4-amino-3-[5-(2,4-dimethylpenta-1,3-dien-3-yl)-1,3-thiazol-2-yl]but-3-en-2-one (CID 174019344) is 4-amino-3-[5-(2,4-dimethylpenta-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-(2,4-dimethylpenta-1,3-dien-3-yl)-1,3-thiazol-2-yl]but-3-en-2-one?
The canonical SMILES for 4-amino-3-[5-(2,4-dimethylpenta-1,3-dien-3-yl)-1,3-thiazol-2-yl]but-3-en-2-one is C=C(C)C(=C(C)C)c1cnc(C(=CN)C(C)=O)s1.
What is the InChIKey of 4-amino-3-[5-(2,4-dimethylpenta-1,3-dien-3-yl)-1,3-thiazol-2-yl]but-3-en-2-one?
The InChIKey is IRNSXTHXIRVVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-8(2)13(9(3)4)12-7-16-14(18-12)11(6-15)10(5)17/h6-7H,1,15H2,2-5H3.
What are the key properties of 4-amino-3-[5-(2,4-dimethylpenta-1,3-dien-3-yl)-1,3-thiazol-2-yl]but-3-en-2-one?
4-amino-3-[5-(2,4-dimethylpenta-1,3-dien-3-yl)-1,3-thiazol-2-yl]but-3-en-2-one has a molecular weight of 262.38 g/mol, XLogP of 3.40, 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-(2,4-dimethylpenta-1,3-dien-3-yl)-1,3-thiazol-2-yl]but-3-en-2-one is sourced from PubChem (CID 174019344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).