(E)-3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)prop-2-enoic acid

C13H19NO2S — CID 82432358

IUPAC(E)-3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESCCCc1nc(C(C)(C)C)sc1/C=C/C(=O)O
InChIInChI=1S/C13H19NO2S/c1-5-6-9-10(7-8-11(15)16)17-12(14-9)13(2,3)4/h7-8H,5-6H2,1-4H3,(H,15,16)/b8-7+
InChIKeyPZLDUPZUGPMBIW-BQYQJAHWSA-N
MW253.37 g/mol
LogP3.49
Rot. Bonds4

About (E)-3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)prop-2-enoic acid

(E)-3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)prop-2-enoic acid (PubChem CID 82432358) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is (E)-3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)prop-2-enoic acid
PubChem CID82432358
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name(E)-3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESCCCc1nc(C(C)(C)C)sc1/C=C/C(=O)O
InChIInChI=1S/C13H19NO2S/c1-5-6-9-10(7-8-11(15)16)17-12(14-9)13(2,3)4/h7-8H,5-6H2,1-4H3,(H,15,16)/b8-7+
InChIKeyPZLDUPZUGPMBIW-BQYQJAHWSA-N
XLogP3.49
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.49
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-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)prop-2-enoic acid (CID 82432358) is (E)-3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)prop-2-enoic acid is CCCc1nc(C(C)(C)C)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)prop-2-enoic acid?
The InChIKey is PZLDUPZUGPMBIW-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-5-6-9-10(7-8-11(15)16)17-12(14-9)13(2,3)4/h7-8H,5-6H2,1-4H3,(H,15,16)/b8-7+.
What are the key properties of (E)-3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)prop-2-enoic acid?
(E)-3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)prop-2-enoic acid has a molecular weight of 253.37 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 82432358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).