4-oxo-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]phthalazine-1-carboxylic acid

C16H10N4O4S — CID 2653474

IUPAC4-oxo-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]phthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(Cc2cc(=O)n3ccsc3n2)c(=O)c2ccccc12
InChIInChI=1S/C16H10N4O4S/c21-12-7-9(17-16-19(12)5-6-25-16)8-20-14(22)11-4-2-1-3-10(11)13(18-20)15(23)24/h1-7H,8H2,(H,23,24)
InChIKeyAARHGYCIVJUVJN-UHFFFAOYSA-N
MW354.35 g/mol
LogP1.21
Rot. Bonds3

About 4-oxo-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]phthalazine-1-carboxylic acid

4-oxo-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]phthalazine-1-carboxylic acid (PubChem CID 2653474) has the molecular formula C16H10N4O4S and a molecular weight of 354.35 g/mol. Its IUPAC name is 4-oxo-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]phthalazine-1-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]phthalazine-1-carboxylic acid
PubChem CID2653474
Molecular FormulaC16H10N4O4S
Molecular Weight354.35 g/mol
Exact Mass354.04
IUPAC Name4-oxo-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]phthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(Cc2cc(=O)n3ccsc3n2)c(=O)c2ccccc12
InChIInChI=1S/C16H10N4O4S/c21-12-7-9(17-16-19(12)5-6-25-16)8-20-14(22)11-4-2-1-3-10(11)13(18-20)15(23)24/h1-7H,8H2,(H,23,24)
InChIKeyAARHGYCIVJUVJN-UHFFFAOYSA-N
XLogP1.21
TPSA106.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167900
7-[(4-oxoquinazolin-3-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 7628275
4-oxo-3-(thiophen-2-ylmethyl)phthalazine-1-carboxylic acid
CID 43565120
7-[[5-(hydroxymethyl)-3,4-dimethyl-6-oxopyridazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 167991252
3-(3-methylsulfonylpropyl)-4-oxophthalazine-1-carboxylic acid
CID 63191282
3-[(5-bromothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 43565119
7-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 79410044
3-[(2-chlorophenyl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 5304395
3-[(2,5-dimethylphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 2662201
7-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2659644
3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 17448867
2-[carboxymethyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid
CID 63646465

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]phthalazine-1-carboxylic acid?
The IUPAC name of 4-oxo-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]phthalazine-1-carboxylic acid (CID 2653474) is 4-oxo-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]phthalazine-1-carboxylic acid.
What is the SMILES notation for 4-oxo-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]phthalazine-1-carboxylic acid?
The canonical SMILES for 4-oxo-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]phthalazine-1-carboxylic acid is O=C(O)c1nn(Cc2cc(=O)n3ccsc3n2)c(=O)c2ccccc12.
What is the InChIKey of 4-oxo-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]phthalazine-1-carboxylic acid?
The InChIKey is AARHGYCIVJUVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O4S/c21-12-7-9(17-16-19(12)5-6-25-16)8-20-14(22)11-4-2-1-3-10(11)13(18-20)15(23)24/h1-7H,8H2,(H,23,24).
What are the key properties of 4-oxo-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]phthalazine-1-carboxylic acid?
4-oxo-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]phthalazine-1-carboxylic acid has a molecular weight of 354.35 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]phthalazine-1-carboxylic acid is sourced from PubChem (CID 2653474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).