4-(2-methyloxiran-2-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid

C10H8N2O3S2 — CID 170582475

IUPAC4-(2-methyloxiran-2-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid
SMILESCC1(c2nc(-c3cscn3)sc2C(=O)O)CO1
InChIInChI=1S/C10H8N2O3S2/c1-10(3-15-10)7-6(9(13)14)17-8(12-7)5-2-16-4-11-5/h2,4H,3H2,1H3,(H,13,14)
InChIKeyDYYZOWZYQGBEME-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.21
Rot. Bonds3

About 4-(2-methyloxiran-2-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid

4-(2-methyloxiran-2-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 170582475) has the molecular formula C10H8N2O3S2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-(2-methyloxiran-2-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-methyloxiran-2-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID170582475
Molecular FormulaC10H8N2O3S2
Molecular Weight268.32 g/mol
Exact Mass268.00
IUPAC Name4-(2-methyloxiran-2-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid
SMILESCC1(c2nc(-c3cscn3)sc2C(=O)O)CO1
InChIInChI=1S/C10H8N2O3S2/c1-10(3-15-10)7-6(9(13)14)17-8(12-7)5-2-16-4-11-5/h2,4H,3H2,1H3,(H,13,14)
InChIKeyDYYZOWZYQGBEME-UHFFFAOYSA-N
XLogP2.21
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyloxiran-2-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(2-methyloxiran-2-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid (CID 170582475) is 4-(2-methyloxiran-2-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(2-methyloxiran-2-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(2-methyloxiran-2-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid is CC1(c2nc(-c3cscn3)sc2C(=O)O)CO1.
What is the InChIKey of 4-(2-methyloxiran-2-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is DYYZOWZYQGBEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3S2/c1-10(3-15-10)7-6(9(13)14)17-8(12-7)5-2-16-4-11-5/h2,4H,3H2,1H3,(H,13,14).
What are the key properties of 4-(2-methyloxiran-2-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid?
4-(2-methyloxiran-2-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 268.32 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyloxiran-2-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 170582475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).