2-(5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)pyridine-4-carboxylic acid

C12H10N2O4S2 — CID 104826812

IUPAC2-(5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2nc3c(s2)CS(=O)(=O)CC3)c1
InChIInChI=1S/C12H10N2O4S2/c15-12(16)7-1-3-13-9(5-7)11-14-8-2-4-20(17,18)6-10(8)19-11/h1,3,5H,2,4,6H2,(H,15,16)
InChIKeyNFIFOGBPTJQGLQ-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.37
Rot. Bonds2

About 2-(5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)pyridine-4-carboxylic acid

2-(5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)pyridine-4-carboxylic acid (PubChem CID 104826812) has the molecular formula C12H10N2O4S2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-(5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)pyridine-4-carboxylic acid
PubChem CID104826812
Molecular FormulaC12H10N2O4S2
Molecular Weight310.36 g/mol
Exact Mass310.01
IUPAC Name2-(5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2nc3c(s2)CS(=O)(=O)CC3)c1
InChIInChI=1S/C12H10N2O4S2/c15-12(16)7-1-3-13-9(5-7)11-14-8-2-4-20(17,18)6-10(8)19-11/h1,3,5H,2,4,6H2,(H,15,16)
InChIKeyNFIFOGBPTJQGLQ-UHFFFAOYSA-N
XLogP1.37
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)pyridine-4-carboxylic acid (CID 104826812) is 2-(5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2nc3c(s2)CS(=O)(=O)CC3)c1.
What is the InChIKey of 2-(5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)pyridine-4-carboxylic acid?
The InChIKey is NFIFOGBPTJQGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S2/c15-12(16)7-1-3-13-9(5-7)11-14-8-2-4-20(17,18)6-10(8)19-11/h1,3,5H,2,4,6H2,(H,15,16).
What are the key properties of 2-(5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)pyridine-4-carboxylic acid?
2-(5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)pyridine-4-carboxylic acid has a molecular weight of 310.36 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)pyridine-4-carboxylic acid is sourced from PubChem (CID 104826812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).