5-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid

C7H7NO4S — CID 117214786

IUPAC5-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid
SMILESCCOC(=O)c1scnc1C(=O)O
InChIInChI=1S/C7H7NO4S/c1-2-12-7(11)5-4(6(9)10)8-3-13-5/h3H,2H2,1H3,(H,9,10)
InChIKeyDPIVLKLTJRRKSZ-UHFFFAOYSA-N
MW201.20 g/mol
LogP1.02
Rot. Bonds3

About 5-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid

5-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid (PubChem CID 117214786) has the molecular formula C7H7NO4S and a molecular weight of 201.20 g/mol. Its IUPAC name is 5-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid
PubChem CID117214786
Molecular FormulaC7H7NO4S
Molecular Weight201.20 g/mol
Exact Mass201.01
IUPAC Name5-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid
SMILESCCOC(=O)c1scnc1C(=O)O
InChIInChI=1S/C7H7NO4S/c1-2-12-7(11)5-4(6(9)10)8-3-13-5/h3H,2H2,1H3,(H,9,10)
InChIKeyDPIVLKLTJRRKSZ-UHFFFAOYSA-N
XLogP1.02
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-Thiazolecarboxylic acid, 4-methyl-, ethyl ester
CID 298610
Diethyl 2-methyl-1,3-thiazole-4,5-dicarboxylate
CID 2769386
5-Methyl-1,3-thiazole-4-carboxylic acid
CID 14109320
Methyl 5-methylthiazole-4-carboxylate
CID 37818647
Methyl 5-formyl-1,3-thiazole-4-carboxylate
CID 60015572
Ethyl 4-(hydroxymethyl)thiazole-5-carboxylate
CID 71742764
Ethyl 4-formyl-1,3-thiazole-5-carboxylate
CID 85839614
Thiazole-4,5-dicarboxylic acid
CID 193584
Methyl 4-formyl-1,3-thiazole-5-carboxylate
CID 86811589
4-(Ethoxycarbonyl)-1,3-thiazole-5-carboxylic acid
CID 117214965
Methyl 4-methylthiazole-5-carboxylate
CID 676432
Ethyl 5-(trifluoromethyl)thiazole-4-carboxylate
CID 59705120

Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid (CID 117214786) is 5-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid is CCOC(=O)c1scnc1C(=O)O.
What is the InChIKey of 5-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is DPIVLKLTJRRKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4S/c1-2-12-7(11)5-4(6(9)10)8-3-13-5/h3H,2H2,1H3,(H,9,10).
What are the key properties of 5-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid?
5-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 201.20 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 117214786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).