5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-4-carboxylic acid

C8H7N3O3S2 — CID 106383569

IUPAC5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1NCc1csc(=O)[nH]1
InChIInChI=1S/C8H7N3O3S2/c12-7(13)5-6(16-3-10-5)9-1-4-2-15-8(14)11-4/h2-3,9H,1H2,(H,11,14)(H,12,13)
InChIKeyJATVNKWCXYXFBT-UHFFFAOYSA-N
MW257.30 g/mol
LogP1.20
Rot. Bonds4

About 5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-4-carboxylic acid

5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 106383569) has the molecular formula C8H7N3O3S2 and a molecular weight of 257.30 g/mol. Its IUPAC name is 5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID106383569
Molecular FormulaC8H7N3O3S2
Molecular Weight257.30 g/mol
Exact Mass256.99
IUPAC Name5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1NCc1csc(=O)[nH]1
InChIInChI=1S/C8H7N3O3S2/c12-7(13)5-6(16-3-10-5)9-1-4-2-15-8(14)11-4/h2-3,9H,1H2,(H,11,14)(H,12,13)
InChIKeyJATVNKWCXYXFBT-UHFFFAOYSA-N
XLogP1.20
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-4-carboxylic acid (CID 106383569) is 5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1NCc1csc(=O)[nH]1.
What is the InChIKey of 5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JATVNKWCXYXFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O3S2/c12-7(13)5-6(16-3-10-5)9-1-4-2-15-8(14)11-4/h2-3,9H,1H2,(H,11,14)(H,12,13).
What are the key properties of 5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-4-carboxylic acid?
5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 257.30 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106383569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).