(2E,4E)-5-(2-methyl-1,3-thiazol-5-yl)penta-2,4-dienoic acid

C9H9NO2S — CID 21405584

IUPAC(2E,4E)-5-(2-methyl-1,3-thiazol-5-yl)penta-2,4-dienoic acid
SMILESCc1ncc(/C=C/C=C/C(=O)O)s1
InChIInChI=1S/C9H9NO2S/c1-7-10-6-8(13-7)4-2-3-5-9(11)12/h2-6H,1H3,(H,11,12)/b4-2+,5-3+
InChIKeyIUBOGANLAWIWJZ-ZUVMSYQZSA-N
MW195.24 g/mol
LogP2.11
Rot. Bonds3

About (2E,4E)-5-(2-methyl-1,3-thiazol-5-yl)penta-2,4-dienoic acid

(2E,4E)-5-(2-methyl-1,3-thiazol-5-yl)penta-2,4-dienoic acid (PubChem CID 21405584) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is (2E,4E)-5-(2-methyl-1,3-thiazol-5-yl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-(2-methyl-1,3-thiazol-5-yl)penta-2,4-dienoic acid
PubChem CID21405584
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name(2E,4E)-5-(2-methyl-1,3-thiazol-5-yl)penta-2,4-dienoic acid
SMILESCc1ncc(/C=C/C=C/C(=O)O)s1
InChIInChI=1S/C9H9NO2S/c1-7-10-6-8(13-7)4-2-3-5-9(11)12/h2-6H,1H3,(H,11,12)/b4-2+,5-3+
InChIKeyIUBOGANLAWIWJZ-ZUVMSYQZSA-N
XLogP2.11
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2E,4E)-5-(2-methyl-1,3-thiazol-5-yl)penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-(2-methyl-1,3-thiazol-5-yl)penta-2,4-dienoic acid (CID 21405584) is (2E,4E)-5-(2-methyl-1,3-thiazol-5-yl)penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-(2-methyl-1,3-thiazol-5-yl)penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-(2-methyl-1,3-thiazol-5-yl)penta-2,4-dienoic acid is Cc1ncc(/C=C/C=C/C(=O)O)s1.
What is the InChIKey of (2E,4E)-5-(2-methyl-1,3-thiazol-5-yl)penta-2,4-dienoic acid?
The InChIKey is IUBOGANLAWIWJZ-ZUVMSYQZSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-7-10-6-8(13-7)4-2-3-5-9(11)12/h2-6H,1H3,(H,11,12)/b4-2+,5-3+.
What are the key properties of (2E,4E)-5-(2-methyl-1,3-thiazol-5-yl)penta-2,4-dienoic acid?
(2E,4E)-5-(2-methyl-1,3-thiazol-5-yl)penta-2,4-dienoic acid has a molecular weight of 195.24 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(2-methyl-1,3-thiazol-5-yl)penta-2,4-dienoic acid is sourced from PubChem (CID 21405584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).