2-oxo-5-(1,3-thiazol-4-yl)-1,3-dihydropyrrole-4-carboxylic acid

C8H6N2O3S — CID 96614671

IUPAC2-oxo-5-(1,3-thiazol-4-yl)-1,3-dihydropyrrole-4-carboxylic acid
SMILESO=C1CC(C(=O)O)=C(c2cscn2)N1
InChIInChI=1S/C8H6N2O3S/c11-6-1-4(8(12)13)7(10-6)5-2-14-3-9-5/h2-3H,1H2,(H,10,11)(H,12,13)
InChIKeyIIPPAJLUALFBMU-UHFFFAOYSA-N
MW210.21 g/mol
LogP0.46
Rot. Bonds2

About 2-oxo-5-(1,3-thiazol-4-yl)-1,3-dihydropyrrole-4-carboxylic acid

2-oxo-5-(1,3-thiazol-4-yl)-1,3-dihydropyrrole-4-carboxylic acid (PubChem CID 96614671) has the molecular formula C8H6N2O3S and a molecular weight of 210.21 g/mol. Its IUPAC name is 2-oxo-5-(1,3-thiazol-4-yl)-1,3-dihydropyrrole-4-carboxylic acid.

Molecular Properties

Compound Name2-oxo-5-(1,3-thiazol-4-yl)-1,3-dihydropyrrole-4-carboxylic acid
PubChem CID96614671
Molecular FormulaC8H6N2O3S
Molecular Weight210.21 g/mol
Exact Mass210.01
IUPAC Name2-oxo-5-(1,3-thiazol-4-yl)-1,3-dihydropyrrole-4-carboxylic acid
SMILESO=C1CC(C(=O)O)=C(c2cscn2)N1
InChIInChI=1S/C8H6N2O3S/c11-6-1-4(8(12)13)7(10-6)5-2-14-3-9-5/h2-3H,1H2,(H,10,11)(H,12,13)
InChIKeyIIPPAJLUALFBMU-UHFFFAOYSA-N
XLogP0.46
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-5-(1,3-thiazol-4-yl)-1,3-dihydropyrrole-4-carboxylic acid?
The IUPAC name of 2-oxo-5-(1,3-thiazol-4-yl)-1,3-dihydropyrrole-4-carboxylic acid (CID 96614671) is 2-oxo-5-(1,3-thiazol-4-yl)-1,3-dihydropyrrole-4-carboxylic acid.
What is the SMILES notation for 2-oxo-5-(1,3-thiazol-4-yl)-1,3-dihydropyrrole-4-carboxylic acid?
The canonical SMILES for 2-oxo-5-(1,3-thiazol-4-yl)-1,3-dihydropyrrole-4-carboxylic acid is O=C1CC(C(=O)O)=C(c2cscn2)N1.
What is the InChIKey of 2-oxo-5-(1,3-thiazol-4-yl)-1,3-dihydropyrrole-4-carboxylic acid?
The InChIKey is IIPPAJLUALFBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3S/c11-6-1-4(8(12)13)7(10-6)5-2-14-3-9-5/h2-3H,1H2,(H,10,11)(H,12,13).
What are the key properties of 2-oxo-5-(1,3-thiazol-4-yl)-1,3-dihydropyrrole-4-carboxylic acid?
2-oxo-5-(1,3-thiazol-4-yl)-1,3-dihydropyrrole-4-carboxylic acid has a molecular weight of 210.21 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-5-(1,3-thiazol-4-yl)-1,3-dihydropyrrole-4-carboxylic acid is sourced from PubChem (CID 96614671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).