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

C7H7NO2S — CID 57486043

IUPAC(E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESCc1ncsc1/C=C/C(=O)O
InChIInChI=1S/C7H7NO2S/c1-5-6(11-4-8-5)2-3-7(9)10/h2-4H,1H3,(H,9,10)/b3-2+
InChIKeyFMNDJJGIDWGPPY-NSCUHMNNSA-N
MW169.21 g/mol
LogP1.55
Rot. Bonds2

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

(E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid (PubChem CID 57486043) has the molecular formula C7H7NO2S and a molecular weight of 169.21 g/mol. Its IUPAC name is (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid
PubChem CID57486043
Molecular FormulaC7H7NO2S
Molecular Weight169.21 g/mol
Exact Mass169.02
IUPAC Name(E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESCc1ncsc1/C=C/C(=O)O
InChIInChI=1S/C7H7NO2S/c1-5-6(11-4-8-5)2-3-7(9)10/h2-4H,1H3,(H,9,10)/b3-2+
InChIKeyFMNDJJGIDWGPPY-NSCUHMNNSA-N
XLogP1.55
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.21
LogP ≤ 51.55
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-1,3-thiazol-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid (CID 57486043) is (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid is Cc1ncsc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid?
The InChIKey is FMNDJJGIDWGPPY-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H7NO2S/c1-5-6(11-4-8-5)2-3-7(9)10/h2-4H,1H3,(H,9,10)/b3-2+.
What are the key properties of (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid?
(E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid has a molecular weight of 169.21 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 57486043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).