4-amino-1,2-thiazole-3,5-dicarboxylic acid

C5H4N2O4S — CID 12553632

IUPAC4-amino-1,2-thiazole-3,5-dicarboxylic acid
SMILESNc1c(C(=O)O)nsc1C(=O)O
InChIInChI=1S/C5H4N2O4S/c6-1-2(4(8)9)7-12-3(1)5(10)11/h6H2,(H,8,9)(H,10,11)
InChIKeyCJFWRHSLXYSNPY-UHFFFAOYSA-N
MW188.16 g/mol
LogP0.12
Rot. Bonds2

About 4-amino-1,2-thiazole-3,5-dicarboxylic acid

4-amino-1,2-thiazole-3,5-dicarboxylic acid (PubChem CID 12553632) has the molecular formula C5H4N2O4S and a molecular weight of 188.16 g/mol. Its IUPAC name is 4-amino-1,2-thiazole-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-amino-1,2-thiazole-3,5-dicarboxylic acid
PubChem CID12553632
Molecular FormulaC5H4N2O4S
Molecular Weight188.16 g/mol
Exact Mass187.99
IUPAC Name4-amino-1,2-thiazole-3,5-dicarboxylic acid
SMILESNc1c(C(=O)O)nsc1C(=O)O
InChIInChI=1S/C5H4N2O4S/c6-1-2(4(8)9)7-12-3(1)5(10)11/h6H2,(H,8,9)(H,10,11)
InChIKeyCJFWRHSLXYSNPY-UHFFFAOYSA-N
XLogP0.12
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.16
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1,2-thiazole-3,5-dicarboxylic acid?
The IUPAC name of 4-amino-1,2-thiazole-3,5-dicarboxylic acid (CID 12553632) is 4-amino-1,2-thiazole-3,5-dicarboxylic acid.
What is the SMILES notation for 4-amino-1,2-thiazole-3,5-dicarboxylic acid?
The canonical SMILES for 4-amino-1,2-thiazole-3,5-dicarboxylic acid is Nc1c(C(=O)O)nsc1C(=O)O.
What is the InChIKey of 4-amino-1,2-thiazole-3,5-dicarboxylic acid?
The InChIKey is CJFWRHSLXYSNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O4S/c6-1-2(4(8)9)7-12-3(1)5(10)11/h6H2,(H,8,9)(H,10,11).
What are the key properties of 4-amino-1,2-thiazole-3,5-dicarboxylic acid?
4-amino-1,2-thiazole-3,5-dicarboxylic acid has a molecular weight of 188.16 g/mol, XLogP of 0.12, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1,2-thiazole-3,5-dicarboxylic acid is sourced from PubChem (CID 12553632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).