2-[1-(3-methyl-4-oxophthalazine-1-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid

C18H16N4O4S — CID 167924124

IUPAC2-[1-(3-methyl-4-oxophthalazine-1-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESCn1nc(C(=O)N2CCCC2c2nc(C(=O)O)cs2)c2ccccc2c1=O
InChIInChI=1S/C18H16N4O4S/c1-21-16(23)11-6-3-2-5-10(11)14(20-21)17(24)22-8-4-7-13(22)15-19-12(9-27-15)18(25)26/h2-3,5-6,9,13H,4,7-8H2,1H3,(H,25,26)
InChIKeyMIDLXMPEKZTUPG-UHFFFAOYSA-N
MW384.42 g/mol
LogP2.07
Rot. Bonds3

About 2-[1-(3-methyl-4-oxophthalazine-1-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid

2-[1-(3-methyl-4-oxophthalazine-1-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 167924124) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is 2-[1-(3-methyl-4-oxophthalazine-1-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(3-methyl-4-oxophthalazine-1-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID167924124
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Name2-[1-(3-methyl-4-oxophthalazine-1-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESCn1nc(C(=O)N2CCCC2c2nc(C(=O)O)cs2)c2ccccc2c1=O
InChIInChI=1S/C18H16N4O4S/c1-21-16(23)11-6-3-2-5-10(11)14(20-21)17(24)22-8-4-7-13(22)15-19-12(9-27-15)18(25)26/h2-3,5-6,9,13H,4,7-8H2,1H3,(H,25,26)
InChIKeyMIDLXMPEKZTUPG-UHFFFAOYSA-N
XLogP2.07
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-[2-(2-methylphenyl)acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid
CID 126833568
2-ethyl-4-(2-phenylpyrrolidine-1-carbonyl)phthalazin-1-one
CID 75459961
2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid
CID 101261624
4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 41080458
ethane;2-[1-[2-methyl-1-(2-methylprop-1-enyl)imidazole-4-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid
CID 142525850
1-[2-[1-(1,2-dimethylimidazole-4-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]ethanone
CID 137473011
N-(4-acetyl-1,3-thiazol-2-yl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 17428702
4-(2-benzylpyrrolidine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 51337923
(1-methylindazol-3-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 87052010
2-methyl-4-[(3S)-3-(4-phenylbenzoyl)piperidine-1-carbonyl]phthalazin-1-one
CID 42288019
5-[2-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyridine-2-carboxylic acid
CID 119126423
4-[(2R)-2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-2-phenylphthalazin-1-one
CID 41059504

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methyl-4-oxophthalazine-1-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-(3-methyl-4-oxophthalazine-1-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid (CID 167924124) is 2-[1-(3-methyl-4-oxophthalazine-1-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-(3-methyl-4-oxophthalazine-1-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-(3-methyl-4-oxophthalazine-1-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid is Cn1nc(C(=O)N2CCCC2c2nc(C(=O)O)cs2)c2ccccc2c1=O.
What is the InChIKey of 2-[1-(3-methyl-4-oxophthalazine-1-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MIDLXMPEKZTUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c1-21-16(23)11-6-3-2-5-10(11)14(20-21)17(24)22-8-4-7-13(22)15-19-12(9-27-15)18(25)26/h2-3,5-6,9,13H,4,7-8H2,1H3,(H,25,26).
What are the key properties of 2-[1-(3-methyl-4-oxophthalazine-1-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid?
2-[1-(3-methyl-4-oxophthalazine-1-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 384.42 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methyl-4-oxophthalazine-1-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 167924124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).