(E)-3-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid

C14H21NO2S — CID 82434751

IUPAC(E)-3-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESCCC(CC)c1nc(C(C)C)c(/C=C/C(=O)O)s1
InChIInChI=1S/C14H21NO2S/c1-5-10(6-2)14-15-13(9(3)4)11(18-14)7-8-12(16)17/h7-10H,5-6H2,1-4H3,(H,16,17)/b8-7+
InChIKeyMZCFQONDVMBVCM-BQYQJAHWSA-N
MW267.39 g/mol
LogP4.27
Rot. Bonds6

About (E)-3-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid

(E)-3-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid (PubChem CID 82434751) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is (E)-3-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid
PubChem CID82434751
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name(E)-3-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESCCC(CC)c1nc(C(C)C)c(/C=C/C(=O)O)s1
InChIInChI=1S/C14H21NO2S/c1-5-10(6-2)14-15-13(9(3)4)11(18-14)7-8-12(16)17/h7-10H,5-6H2,1-4H3,(H,16,17)/b8-7+
InChIKeyMZCFQONDVMBVCM-BQYQJAHWSA-N
XLogP4.27
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(2-pentan-3-yl-4-propan-2-yl-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

Related Compounds

(E)-3-[2-(diethylamino)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82435587
(E)-3-[2-(2-chlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82433893
2-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)propan-2-ol
CID 82434742
1-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)ethanamine
CID 82434753
(E)-3-[4-propyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82433138
(E)-3-[4-ethyl-2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82430387
(E)-3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 82432358
(E)-3-[2-(azepan-1-yl)-4-ethyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82431131
1-(4-ethyl-2-pentan-3-yl-1,3-thiazol-5-yl)ethanone
CID 82429689
N-[(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)methyl]cyclopentanamine
CID 82434732
4-ethylhepta-2,5-dienedioic acid
CID 54361689
(E)-3-(2-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 82514719

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid (CID 82434751) is (E)-3-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid is CCC(CC)c1nc(C(C)C)c(/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid?
The InChIKey is MZCFQONDVMBVCM-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-5-10(6-2)14-15-13(9(3)4)11(18-14)7-8-12(16)17/h7-10H,5-6H2,1-4H3,(H,16,17)/b8-7+.
What are the key properties of (E)-3-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid?
(E)-3-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid has a molecular weight of 267.39 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 82434751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).