4-(2,1,3-benzoxadiazol-4-yl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylic acid

C13H10N4O5S — CID 19769605

IUPAC4-(2,1,3-benzoxadiazol-4-yl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc3nonc23)N(C(=O)O)C(=S)N1
InChIInChI=1S/C13H10N4O5S/c1-5-8(11(18)19)10(17(13(20)21)12(23)14-5)6-3-2-4-7-9(6)16-22-15-7/h2-4,10H,1H3,(H,14,23)(H,18,19)(H,20,21)
InChIKeyHPKGFKHNQPHMIS-UHFFFAOYSA-N
MW334.31 g/mol
LogP1.49
Rot. Bonds2

About 4-(2,1,3-benzoxadiazol-4-yl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylic acid

4-(2,1,3-benzoxadiazol-4-yl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylic acid (PubChem CID 19769605) has the molecular formula C13H10N4O5S and a molecular weight of 334.31 g/mol. Its IUPAC name is 4-(2,1,3-benzoxadiazol-4-yl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-(2,1,3-benzoxadiazol-4-yl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylic acid
PubChem CID19769605
Molecular FormulaC13H10N4O5S
Molecular Weight334.31 g/mol
Exact Mass334.04
IUPAC Name4-(2,1,3-benzoxadiazol-4-yl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc3nonc23)N(C(=O)O)C(=S)N1
InChIInChI=1S/C13H10N4O5S/c1-5-8(11(18)19)10(17(13(20)21)12(23)14-5)6-3-2-4-7-9(6)16-22-15-7/h2-4,10H,1H3,(H,14,23)(H,18,19)(H,20,21)
InChIKeyHPKGFKHNQPHMIS-UHFFFAOYSA-N
XLogP1.49
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,1,3-benzoxadiazol-4-yl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylic acid?
The IUPAC name of 4-(2,1,3-benzoxadiazol-4-yl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylic acid (CID 19769605) is 4-(2,1,3-benzoxadiazol-4-yl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-(2,1,3-benzoxadiazol-4-yl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylic acid?
The canonical SMILES for 4-(2,1,3-benzoxadiazol-4-yl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2cccc3nonc23)N(C(=O)O)C(=S)N1.
What is the InChIKey of 4-(2,1,3-benzoxadiazol-4-yl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylic acid?
The InChIKey is HPKGFKHNQPHMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O5S/c1-5-8(11(18)19)10(17(13(20)21)12(23)14-5)6-3-2-4-7-9(6)16-22-15-7/h2-4,10H,1H3,(H,14,23)(H,18,19)(H,20,21).
What are the key properties of 4-(2,1,3-benzoxadiazol-4-yl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylic acid?
4-(2,1,3-benzoxadiazol-4-yl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylic acid has a molecular weight of 334.31 g/mol, XLogP of 1.49, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,1,3-benzoxadiazol-4-yl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylic acid is sourced from PubChem (CID 19769605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).