4-methyl-2-[(1Z,3Z)-3-methyl-4-phenylbuta-1,3-dienyl]-1,3-thiazole-5-carboxylic acid

C16H15NO2S — CID 97359635

IUPAC4-methyl-2-[(1Z,3Z)-3-methyl-4-phenylbuta-1,3-dienyl]-1,3-thiazole-5-carboxylic acid
SMILESCC(/C=C\c1nc(C)c(C(=O)O)s1)=C/c1ccccc1
InChIInChI=1S/C16H15NO2S/c1-11(10-13-6-4-3-5-7-13)8-9-14-17-12(2)15(20-14)16(18)19/h3-10H,1-2H3,(H,18,19)/b9-8-,11-10-
InChIKeyARXDRZNZILLUSV-XESWYYRISA-N
MW285.37 g/mol
LogP4.27
Rot. Bonds4

About 4-methyl-2-[(1Z,3Z)-3-methyl-4-phenylbuta-1,3-dienyl]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[(1Z,3Z)-3-methyl-4-phenylbuta-1,3-dienyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 97359635) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-methyl-2-[(1Z,3Z)-3-methyl-4-phenylbuta-1,3-dienyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[(1Z,3Z)-3-methyl-4-phenylbuta-1,3-dienyl]-1,3-thiazole-5-carboxylic acid
PubChem CID97359635
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name4-methyl-2-[(1Z,3Z)-3-methyl-4-phenylbuta-1,3-dienyl]-1,3-thiazole-5-carboxylic acid
SMILESCC(/C=C\c1nc(C)c(C(=O)O)s1)=C/c1ccccc1
InChIInChI=1S/C16H15NO2S/c1-11(10-13-6-4-3-5-7-13)8-9-14-17-12(2)15(20-14)16(18)19/h3-10H,1-2H3,(H,18,19)/b9-8-,11-10-
InChIKeyARXDRZNZILLUSV-XESWYYRISA-N
XLogP4.27
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 6213121
4-methyl-2-(3-phenylprop-2-enoylamino)-1,3-thiazole-5-carboxylic acid
CID 78414592
2-(3-acetylsulfanylprop-1-enyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 169457268
1,2-bis[(1Z,3E)-3-methyl-4-phenylbuta-1,3-dienyl]benzene
CID 56654558
1,2-bis[(1E,3Z)-3-methyl-4-phenylbuta-1,3-dienyl]benzene
CID 56654891
(2E,4E)-4-methyl-1-(4-methylphenyl)-5-phenylpenta-2,4-dien-1-one
CID 1236722
(2E,4Z)-4-methyl-1-(4-methylphenyl)-5-phenylpenta-2,4-dien-1-one
CID 51661966
2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 169469614
2-[(1E,3E)-3-methyl-4-phenylbuta-1,3-dienyl]pyridine
CID 87146074
ethyl 4-methyl-2-[(2Z)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
CID 5398827
4-[(E)-2-(5-carboxy-4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,6-dimethylphenolate
CID 135812081
2-acetyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 71522241

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(1Z,3Z)-3-methyl-4-phenylbuta-1,3-dienyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[(1Z,3Z)-3-methyl-4-phenylbuta-1,3-dienyl]-1,3-thiazole-5-carboxylic acid (CID 97359635) is 4-methyl-2-[(1Z,3Z)-3-methyl-4-phenylbuta-1,3-dienyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[(1Z,3Z)-3-methyl-4-phenylbuta-1,3-dienyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[(1Z,3Z)-3-methyl-4-phenylbuta-1,3-dienyl]-1,3-thiazole-5-carboxylic acid is CC(/C=C\c1nc(C)c(C(=O)O)s1)=C/c1ccccc1.
What is the InChIKey of 4-methyl-2-[(1Z,3Z)-3-methyl-4-phenylbuta-1,3-dienyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is ARXDRZNZILLUSV-XESWYYRISA-N. The full InChI is InChI=1S/C16H15NO2S/c1-11(10-13-6-4-3-5-7-13)8-9-14-17-12(2)15(20-14)16(18)19/h3-10H,1-2H3,(H,18,19)/b9-8-,11-10-.
What are the key properties of 4-methyl-2-[(1Z,3Z)-3-methyl-4-phenylbuta-1,3-dienyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[(1Z,3Z)-3-methyl-4-phenylbuta-1,3-dienyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 285.37 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(1Z,3Z)-3-methyl-4-phenylbuta-1,3-dienyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 97359635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).