4-(4,5-dimethyl-1,3-thiazol-2-yl)-2H-phthalazin-1-one

C13H11N3OS — CID 57409199

IUPAC4-(4,5-dimethyl-1,3-thiazol-2-yl)-2H-phthalazin-1-one
SMILESCc1nc(-c2n[nH]c(=O)c3ccccc23)sc1C
InChIInChI=1S/C13H11N3OS/c1-7-8(2)18-13(14-7)11-9-5-3-4-6-10(9)12(17)16-15-11/h3-6H,1-2H3,(H,16,17)
InChIKeyCIEZOXNFVYMKGF-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.66
Rot. Bonds1

About 4-(4,5-dimethyl-1,3-thiazol-2-yl)-2H-phthalazin-1-one

4-(4,5-dimethyl-1,3-thiazol-2-yl)-2H-phthalazin-1-one (PubChem CID 57409199) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 4-(4,5-dimethyl-1,3-thiazol-2-yl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(4,5-dimethyl-1,3-thiazol-2-yl)-2H-phthalazin-1-one
PubChem CID57409199
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name4-(4,5-dimethyl-1,3-thiazol-2-yl)-2H-phthalazin-1-one
SMILESCc1nc(-c2n[nH]c(=O)c3ccccc23)sc1C
InChIInChI=1S/C13H11N3OS/c1-7-8(2)18-13(14-7)11-9-5-3-4-6-10(9)12(17)16-15-11/h3-6H,1-2H3,(H,16,17)
InChIKeyCIEZOXNFVYMKGF-UHFFFAOYSA-N
XLogP2.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-methyl-1,3-thiazol-2-yl)-2H-phthalazin-1-one
CID 121012576
4-(5-methoxythiophen-2-yl)-2H-phthalazin-1-one
CID 11777276
4-phenyl-2H-phthalazin-1-one;hydrate
CID 51057017
4-[5-(1-aminoethyl)thiophen-2-yl]-2H-phthalazin-1-one
CID 82036637
4-(4-methoxy-3,5-dimethylphenyl)-2H-phthalazin-1-one
CID 83046007
5-(4-oxo-3H-phthalazin-1-yl)thiophene-2-carboxylic acid
CID 10333419
4-(3-chloro-4-methylphenyl)-2H-phthalazin-1-one
CID 106520396
silver 4-oxo-3H-phthalazin-1-olate
CID 90482828
4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one
CID 95910199
4-(4-pyridin-4-ylphenyl)-2H-phthalazin-1-one
CID 110187221
4-(3,5-dichlorophenyl)-2H-phthalazin-1-one
CID 2824608
4,5-dimethyl-2-(2-methyl-1H-indol-3-yl)-1,3-thiazole
CID 116887642

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-2H-phthalazin-1-one?
The IUPAC name of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-2H-phthalazin-1-one (CID 57409199) is 4-(4,5-dimethyl-1,3-thiazol-2-yl)-2H-phthalazin-1-one.
What is the SMILES notation for 4-(4,5-dimethyl-1,3-thiazol-2-yl)-2H-phthalazin-1-one?
The canonical SMILES for 4-(4,5-dimethyl-1,3-thiazol-2-yl)-2H-phthalazin-1-one is Cc1nc(-c2n[nH]c(=O)c3ccccc23)sc1C.
What is the InChIKey of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-2H-phthalazin-1-one?
The InChIKey is CIEZOXNFVYMKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c1-7-8(2)18-13(14-7)11-9-5-3-4-6-10(9)12(17)16-15-11/h3-6H,1-2H3,(H,16,17).
What are the key properties of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-2H-phthalazin-1-one?
4-(4,5-dimethyl-1,3-thiazol-2-yl)-2H-phthalazin-1-one has a molecular weight of 257.32 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethyl-1,3-thiazol-2-yl)-2H-phthalazin-1-one is sourced from PubChem (CID 57409199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).