5-[(1,3-dioxoisoindol-5-yl)amino]-1,3-thiazole-4-carboxylic acid

C12H7N3O4S — CID 64629679

IUPAC5-[(1,3-dioxoisoindol-5-yl)amino]-1,3-thiazole-4-carboxylic acid
SMILESO=C1NC(=O)c2cc(Nc3scnc3C(=O)O)ccc21
InChIInChI=1S/C12H7N3O4S/c16-9-6-2-1-5(3-7(6)10(17)15-9)14-11-8(12(18)19)13-4-20-11/h1-4,14H,(H,18,19)(H,15,16,17)
InChIKeyCMIVCIXZEQMXRW-UHFFFAOYSA-N
MW289.27 g/mol
LogP1.47
Rot. Bonds3

About 5-[(1,3-dioxoisoindol-5-yl)amino]-1,3-thiazole-4-carboxylic acid

5-[(1,3-dioxoisoindol-5-yl)amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 64629679) has the molecular formula C12H7N3O4S and a molecular weight of 289.27 g/mol. Its IUPAC name is 5-[(1,3-dioxoisoindol-5-yl)amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(1,3-dioxoisoindol-5-yl)amino]-1,3-thiazole-4-carboxylic acid
PubChem CID64629679
Molecular FormulaC12H7N3O4S
Molecular Weight289.27 g/mol
Exact Mass289.02
IUPAC Name5-[(1,3-dioxoisoindol-5-yl)amino]-1,3-thiazole-4-carboxylic acid
SMILESO=C1NC(=O)c2cc(Nc3scnc3C(=O)O)ccc21
InChIInChI=1S/C12H7N3O4S/c16-9-6-2-1-5(3-7(6)10(17)15-9)14-11-8(12(18)19)13-4-20-11/h1-4,14H,(H,18,19)(H,15,16,17)
InChIKeyCMIVCIXZEQMXRW-UHFFFAOYSA-N
XLogP1.47
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-dioxoisoindol-5-yl)amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(1,3-dioxoisoindol-5-yl)amino]-1,3-thiazole-4-carboxylic acid (CID 64629679) is 5-[(1,3-dioxoisoindol-5-yl)amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(1,3-dioxoisoindol-5-yl)amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(1,3-dioxoisoindol-5-yl)amino]-1,3-thiazole-4-carboxylic acid is O=C1NC(=O)c2cc(Nc3scnc3C(=O)O)ccc21.
What is the InChIKey of 5-[(1,3-dioxoisoindol-5-yl)amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CMIVCIXZEQMXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O4S/c16-9-6-2-1-5(3-7(6)10(17)15-9)14-11-8(12(18)19)13-4-20-11/h1-4,14H,(H,18,19)(H,15,16,17).
What are the key properties of 5-[(1,3-dioxoisoindol-5-yl)amino]-1,3-thiazole-4-carboxylic acid?
5-[(1,3-dioxoisoindol-5-yl)amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 289.27 g/mol, XLogP of 1.47, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-dioxoisoindol-5-yl)amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 64629679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).