2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylidene]but-3-enoic acid

C10H11NO2S — CID 123786944

IUPAC2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylidene]but-3-enoic acid
SMILESC=CC(=Cc1nc(C)sc1C)C(=O)O
InChIInChI=1S/C10H11NO2S/c1-4-8(10(12)13)5-9-6(2)14-7(3)11-9/h4-5H,1H2,2-3H3,(H,12,13)
InChIKeyOPCGHZDVKMVMHS-UHFFFAOYSA-N
MW209.27 g/mol
LogP2.41
Rot. Bonds3

About 2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylidene]but-3-enoic acid

2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylidene]but-3-enoic acid (PubChem CID 123786944) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is 2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylidene]but-3-enoic acid.

Molecular Properties

Compound Name2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylidene]but-3-enoic acid
PubChem CID123786944
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Name2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylidene]but-3-enoic acid
SMILESC=CC(=Cc1nc(C)sc1C)C(=O)O
InChIInChI=1S/C10H11NO2S/c1-4-8(10(12)13)5-9-6(2)14-7(3)11-9/h4-5H,1H2,2-3H3,(H,12,13)
InChIKeyOPCGHZDVKMVMHS-UHFFFAOYSA-N
XLogP2.41
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 52.41
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 2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylidene]but-3-enoic acid?
The IUPAC name of 2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylidene]but-3-enoic acid (CID 123786944) is 2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylidene]but-3-enoic acid.
What is the SMILES notation for 2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylidene]but-3-enoic acid?
The canonical SMILES for 2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylidene]but-3-enoic acid is C=CC(=Cc1nc(C)sc1C)C(=O)O.
What is the InChIKey of 2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylidene]but-3-enoic acid?
The InChIKey is OPCGHZDVKMVMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c1-4-8(10(12)13)5-9-6(2)14-7(3)11-9/h4-5H,1H2,2-3H3,(H,12,13).
What are the key properties of 2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylidene]but-3-enoic acid?
2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylidene]but-3-enoic acid has a molecular weight of 209.27 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylidene]but-3-enoic acid is sourced from PubChem (CID 123786944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).