N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-4-oxo-3H-phthalazine-1-carboxamide

C20H16N4O2S — CID 24653558

IUPACN-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCc1ccc(Cn2ccs/c2=N\C(=O)c2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C20H16N4O2S/c1-13-6-8-14(9-7-13)12-24-10-11-27-20(24)21-19(26)17-15-4-2-3-5-16(15)18(25)23-22-17/h2-11H,12H2,1H3,(H,23,25)/b21-20-
InChIKeyZIFHGZBRBHPXTO-MRCUWXFGSA-N
MW376.44 g/mol
LogP2.88
Rot. Bonds3

About N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-4-oxo-3H-phthalazine-1-carboxamide

N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 24653558) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID24653558
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC NameN-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCc1ccc(Cn2ccs/c2=N\C(=O)c2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C20H16N4O2S/c1-13-6-8-14(9-7-13)12-24-10-11-27-20(24)21-19(26)17-15-4-2-3-5-16(15)18(25)23-22-17/h2-11H,12H2,1H3,(H,23,25)/b21-20-
InChIKeyZIFHGZBRBHPXTO-MRCUWXFGSA-N
XLogP2.88
TPSA80.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-4-oxo-3H-phthalazine-1-carboxamide (CID 24653558) is N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-4-oxo-3H-phthalazine-1-carboxamide is Cc1ccc(Cn2ccs/c2=N\C(=O)c2n[nH]c(=O)c3ccccc23)cc1.
What is the InChIKey of N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is ZIFHGZBRBHPXTO-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H16N4O2S/c1-13-6-8-14(9-7-13)12-24-10-11-27-20(24)21-19(26)17-15-4-2-3-5-16(15)18(25)23-22-17/h2-11H,12H2,1H3,(H,23,25)/b21-20-.
What are the key properties of N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-4-oxo-3H-phthalazine-1-carboxamide?
N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 376.44 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 24653558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).