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

C12H17NO2S — CID 82426686

IUPAC(E)-3-(4-methyl-2-pentan-3-yl-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESCCC(CC)c1nc(C)c(/C=C/C(=O)O)s1
InChIInChI=1S/C12H17NO2S/c1-4-9(5-2)12-13-8(3)10(16-12)6-7-11(14)15/h6-7,9H,4-5H2,1-3H3,(H,14,15)/b7-6+
InChIKeyBGFNRKZPPKBLGH-VOTSOKGWSA-N
MW239.34 g/mol
LogP3.45
Rot. Bonds5

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

(E)-3-(4-methyl-2-pentan-3-yl-1,3-thiazol-5-yl)prop-2-enoic acid (PubChem CID 82426686) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is (E)-3-(4-methyl-2-pentan-3-yl-1,3-thiazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-methyl-2-pentan-3-yl-1,3-thiazol-5-yl)prop-2-enoic acid
PubChem CID82426686
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name(E)-3-(4-methyl-2-pentan-3-yl-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESCCC(CC)c1nc(C)c(/C=C/C(=O)O)s1
InChIInChI=1S/C12H17NO2S/c1-4-9(5-2)12-13-8(3)10(16-12)6-7-11(14)15/h6-7,9H,4-5H2,1-3H3,(H,14,15)/b7-6+
InChIKeyBGFNRKZPPKBLGH-VOTSOKGWSA-N
XLogP3.45
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 53.45
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 (E)-3-(4-methyl-2-pentan-3-yl-1,3-thiazol-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-methyl-2-pentan-3-yl-1,3-thiazol-5-yl)prop-2-enoic acid (CID 82426686) is (E)-3-(4-methyl-2-pentan-3-yl-1,3-thiazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-methyl-2-pentan-3-yl-1,3-thiazol-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-methyl-2-pentan-3-yl-1,3-thiazol-5-yl)prop-2-enoic acid is CCC(CC)c1nc(C)c(/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-(4-methyl-2-pentan-3-yl-1,3-thiazol-5-yl)prop-2-enoic acid?
The InChIKey is BGFNRKZPPKBLGH-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-4-9(5-2)12-13-8(3)10(16-12)6-7-11(14)15/h6-7,9H,4-5H2,1-3H3,(H,14,15)/b7-6+.
What are the key properties of (E)-3-(4-methyl-2-pentan-3-yl-1,3-thiazol-5-yl)prop-2-enoic acid?
(E)-3-(4-methyl-2-pentan-3-yl-1,3-thiazol-5-yl)prop-2-enoic acid has a molecular weight of 239.34 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methyl-2-pentan-3-yl-1,3-thiazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 82426686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).