(E)-3-[2-(cyclohexylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid

C14H19NO2S2 — CID 82426381

IUPAC(E)-3-[2-(cyclohexylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCc1nc(CSC2CCCCC2)sc1/C=C/C(=O)O
InChIInChI=1S/C14H19NO2S2/c1-10-12(7-8-14(16)17)19-13(15-10)9-18-11-5-3-2-4-6-11/h7-8,11H,2-6,9H2,1H3,(H,16,17)/b8-7+
InChIKeyPEQBVXHVLIGDOI-BQYQJAHWSA-N
MW297.44 g/mol
LogP4.12
Rot. Bonds5

About (E)-3-[2-(cyclohexylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid

(E)-3-[2-(cyclohexylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82426381) has the molecular formula C14H19NO2S2 and a molecular weight of 297.44 g/mol. Its IUPAC name is (E)-3-[2-(cyclohexylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(cyclohexylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82426381
Molecular FormulaC14H19NO2S2
Molecular Weight297.44 g/mol
Exact Mass297.09
IUPAC Name(E)-3-[2-(cyclohexylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCc1nc(CSC2CCCCC2)sc1/C=C/C(=O)O
InChIInChI=1S/C14H19NO2S2/c1-10-12(7-8-14(16)17)19-13(15-10)9-18-11-5-3-2-4-6-11/h7-8,11H,2-6,9H2,1H3,(H,16,17)/b8-7+
InChIKeyPEQBVXHVLIGDOI-BQYQJAHWSA-N
XLogP4.12
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[2-(cyclohexylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(cyclohexylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(cyclohexylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82426381) is (E)-3-[2-(cyclohexylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(cyclohexylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(cyclohexylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid is Cc1nc(CSC2CCCCC2)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-(cyclohexylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is PEQBVXHVLIGDOI-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H19NO2S2/c1-10-12(7-8-14(16)17)19-13(15-10)9-18-11-5-3-2-4-6-11/h7-8,11H,2-6,9H2,1H3,(H,16,17)/b8-7+.
What are the key properties of (E)-3-[2-(cyclohexylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-(cyclohexylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 297.44 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(cyclohexylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82426381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).