2-(1-carboxycyclopropyl)-1,3-thiazole-4-carboxylic acid

C8H7NO4S — CID 82673904

IUPAC2-(1-carboxycyclopropyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(C2(C(=O)O)CC2)n1
InChIInChI=1S/C8H7NO4S/c10-5(11)4-3-14-6(9-4)8(1-2-8)7(12)13/h3H,1-2H2,(H,10,11)(H,12,13)
InChIKeyCOJPXDABYSJOMA-UHFFFAOYSA-N
MW213.21 g/mol
LogP0.96
Rot. Bonds3

About 2-(1-carboxycyclopropyl)-1,3-thiazole-4-carboxylic acid

2-(1-carboxycyclopropyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 82673904) has the molecular formula C8H7NO4S and a molecular weight of 213.21 g/mol. Its IUPAC name is 2-(1-carboxycyclopropyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-carboxycyclopropyl)-1,3-thiazole-4-carboxylic acid
PubChem CID82673904
Molecular FormulaC8H7NO4S
Molecular Weight213.21 g/mol
Exact Mass213.01
IUPAC Name2-(1-carboxycyclopropyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(C2(C(=O)O)CC2)n1
InChIInChI=1S/C8H7NO4S/c10-5(11)4-3-14-6(9-4)8(1-2-8)7(12)13/h3H,1-2H2,(H,10,11)(H,12,13)
InChIKeyCOJPXDABYSJOMA-UHFFFAOYSA-N
XLogP0.96
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-carboxycyclopropyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(1-carboxycyclopropyl)-1,3-thiazole-4-carboxylic acid (CID 82673904) is 2-(1-carboxycyclopropyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(1-carboxycyclopropyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(1-carboxycyclopropyl)-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(C2(C(=O)O)CC2)n1.
What is the InChIKey of 2-(1-carboxycyclopropyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is COJPXDABYSJOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4S/c10-5(11)4-3-14-6(9-4)8(1-2-8)7(12)13/h3H,1-2H2,(H,10,11)(H,12,13).
What are the key properties of 2-(1-carboxycyclopropyl)-1,3-thiazole-4-carboxylic acid?
2-(1-carboxycyclopropyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 213.21 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxycyclopropyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 82673904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).