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

C10H13NO2S — CID 116868026

IUPAC(E)-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]prop-2-enoic acid
SMILESCC(C)Cc1csc(/C=C/C(=O)O)n1
InChIInChI=1S/C10H13NO2S/c1-7(2)5-8-6-14-9(11-8)3-4-10(12)13/h3-4,6-7H,5H2,1-2H3,(H,12,13)/b4-3+
InChIKeyXRXHHAPBLHPLCQ-ONEGZZNKSA-N
MW211.29 g/mol
LogP2.44
Rot. Bonds4

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

(E)-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]prop-2-enoic acid (PubChem CID 116868026) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is (E)-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]prop-2-enoic acid
PubChem CID116868026
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name(E)-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]prop-2-enoic acid
SMILESCC(C)Cc1csc(/C=C/C(=O)O)n1
InChIInChI=1S/C10H13NO2S/c1-7(2)5-8-6-14-9(11-8)3-4-10(12)13/h3-4,6-7H,5H2,1-2H3,(H,12,13)/b4-3+
InChIKeyXRXHHAPBLHPLCQ-ONEGZZNKSA-N
XLogP2.44
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.44
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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Related Compounds

3-(2-Propan-2-yl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 53839096
(E)-3-[2-[(E)-3-cyclohexa-2,4-dien-1-ylprop-2-enyl]-1,3-thiazol-4-yl]prop-2-enoic acid
CID 68349195
3-[2-(Propan-2-yl)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 69474116
3-[2-(3-Cyclohexa-2,4-dien-1-ylprop-2-enyl)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 77487412
2-[4-(2-Methyl-1,3-thiazol-4-yl)but-1-en-2-ylsulfanyl]prop-2-enoic acid
CID 143840649
4-(4-Tert-butyl-1,3-thiazol-2-yl)but-2-enoic acid
CID 79817710
2-[4-(2-Methylpropyl)-1,3-thiazol-2-yl]acetic acid
CID 105452273
(E)-3-(4-ethyl-1,3-thiazol-2-yl)prop-2-enoic acid
CID 116868024
(E)-3-(4-propyl-1,3-thiazol-2-yl)prop-2-enoic acid
CID 116868025
(E)-3-(4-tert-butyl-1,3-thiazol-2-yl)prop-2-enoic acid
CID 116868027
(E)-3-(4-propan-2-yl-1,3-thiazol-2-yl)prop-2-enoic acid
CID 116868028
(E)-3-(4-cyclopentyl-1,3-thiazol-2-yl)prop-2-enoic acid
CID 116868057

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]prop-2-enoic acid (CID 116868026) is (E)-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]prop-2-enoic acid is CC(C)Cc1csc(/C=C/C(=O)O)n1.
What is the InChIKey of (E)-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]prop-2-enoic acid?
The InChIKey is XRXHHAPBLHPLCQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-7(2)5-8-6-14-9(11-8)3-4-10(12)13/h3-4,6-7H,5H2,1-2H3,(H,12,13)/b4-3+.
What are the key properties of (E)-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]prop-2-enoic acid?
(E)-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]prop-2-enoic acid has a molecular weight of 211.29 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-methylpropyl)-1,3-thiazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 116868026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).