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

C9H11NO2S — CID 116868028

IUPAC(E)-3-(4-propan-2-yl-1,3-thiazol-2-yl)prop-2-enoic acid
SMILESCC(C)c1csc(/C=C/C(=O)O)n1
InChIInChI=1S/C9H11NO2S/c1-6(2)7-5-13-8(10-7)3-4-9(11)12/h3-6H,1-2H3,(H,11,12)/b4-3+
InChIKeyLBVJVJYMDSHZNT-ONEGZZNKSA-N
MW197.26 g/mol
LogP2.36
Rot. Bonds3

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

(E)-3-(4-propan-2-yl-1,3-thiazol-2-yl)prop-2-enoic acid (PubChem CID 116868028) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is (E)-3-(4-propan-2-yl-1,3-thiazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-propan-2-yl-1,3-thiazol-2-yl)prop-2-enoic acid
PubChem CID116868028
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name(E)-3-(4-propan-2-yl-1,3-thiazol-2-yl)prop-2-enoic acid
SMILESCC(C)c1csc(/C=C/C(=O)O)n1
InChIInChI=1S/C9H11NO2S/c1-6(2)7-5-13-8(10-7)3-4-9(11)12/h3-6H,1-2H3,(H,11,12)/b4-3+
InChIKeyLBVJVJYMDSHZNT-ONEGZZNKSA-N
XLogP2.36
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 52.36
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-propan-2-yl-1,3-thiazol-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-propan-2-yl-1,3-thiazol-2-yl)prop-2-enoic acid (CID 116868028) is (E)-3-(4-propan-2-yl-1,3-thiazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-propan-2-yl-1,3-thiazol-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-propan-2-yl-1,3-thiazol-2-yl)prop-2-enoic acid is CC(C)c1csc(/C=C/C(=O)O)n1.
What is the InChIKey of (E)-3-(4-propan-2-yl-1,3-thiazol-2-yl)prop-2-enoic acid?
The InChIKey is LBVJVJYMDSHZNT-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-6(2)7-5-13-8(10-7)3-4-9(11)12/h3-6H,1-2H3,(H,11,12)/b4-3+.
What are the key properties of (E)-3-(4-propan-2-yl-1,3-thiazol-2-yl)prop-2-enoic acid?
(E)-3-(4-propan-2-yl-1,3-thiazol-2-yl)prop-2-enoic acid has a molecular weight of 197.26 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-propan-2-yl-1,3-thiazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 116868028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).