3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoic acid

C7H7NO2S — CID 54128426

IUPAC3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESCc1ncc(C=CC(=O)O)s1
InChIInChI=1S/C7H7NO2S/c1-5-8-4-6(11-5)2-3-7(9)10/h2-4H,1H3,(H,9,10)
InChIKeyNSPDLMCVVUUTDU-UHFFFAOYSA-N
MW169.21 g/mol
LogP1.55
Rot. Bonds2

About 3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoic acid

3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoic acid (PubChem CID 54128426) has the molecular formula C7H7NO2S and a molecular weight of 169.21 g/mol. Its IUPAC name is 3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoic acid
PubChem CID54128426
Molecular FormulaC7H7NO2S
Molecular Weight169.21 g/mol
Exact Mass169.02
IUPAC Name3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESCc1ncc(C=CC(=O)O)s1
InChIInChI=1S/C7H7NO2S/c1-5-8-4-6(11-5)2-3-7(9)10/h2-4H,1H3,(H,9,10)
InChIKeyNSPDLMCVVUUTDU-UHFFFAOYSA-N
XLogP1.55
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.21
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoic acid?
The IUPAC name of 3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoic acid (CID 54128426) is 3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoic acid?
The canonical SMILES for 3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoic acid is Cc1ncc(C=CC(=O)O)s1.
What is the InChIKey of 3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoic acid?
The InChIKey is NSPDLMCVVUUTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2S/c1-5-8-4-6(11-5)2-3-7(9)10/h2-4H,1H3,(H,9,10).
What are the key properties of 3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoic acid?
3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoic acid has a molecular weight of 169.21 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 54128426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).