2-(4-methylphenyl)-N'-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)-1,3-thiazole-4-carbohydrazide

C23H21N5O3S — CID 27566548

IUPAC2-(4-methylphenyl)-N'-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)-1,3-thiazole-4-carbohydrazide
SMILESCc1ccc(-c2nc(C(=O)NNC(=O)c3nn(C(C)C)c(=O)c4ccccc34)cs2)cc1
InChIInChI=1S/C23H21N5O3S/c1-13(2)28-23(31)17-7-5-4-6-16(17)19(27-28)21(30)26-25-20(29)18-12-32-22(24-18)15-10-8-14(3)9-11-15/h4-13H,1-3H3,(H,25,29)(H,26,30)
InChIKeyXLANLJFPCIORSI-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.48
Rot. Bonds4

About 2-(4-methylphenyl)-N'-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)-1,3-thiazole-4-carbohydrazide

2-(4-methylphenyl)-N'-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)-1,3-thiazole-4-carbohydrazide (PubChem CID 27566548) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 2-(4-methylphenyl)-N'-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)-1,3-thiazole-4-carbohydrazide.

Molecular Properties

Compound Name2-(4-methylphenyl)-N'-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)-1,3-thiazole-4-carbohydrazide
PubChem CID27566548
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name2-(4-methylphenyl)-N'-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)-1,3-thiazole-4-carbohydrazide
SMILESCc1ccc(-c2nc(C(=O)NNC(=O)c3nn(C(C)C)c(=O)c4ccccc34)cs2)cc1
InChIInChI=1S/C23H21N5O3S/c1-13(2)28-23(31)17-7-5-4-6-16(17)19(27-28)21(30)26-25-20(29)18-12-32-22(24-18)15-10-8-14(3)9-11-15/h4-13H,1-3H3,(H,25,29)(H,26,30)
InChIKeyXLANLJFPCIORSI-UHFFFAOYSA-N
XLogP3.48
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-N'-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)-1,3-thiazole-4-carbohydrazide?
The IUPAC name of 2-(4-methylphenyl)-N'-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)-1,3-thiazole-4-carbohydrazide (CID 27566548) is 2-(4-methylphenyl)-N'-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)-1,3-thiazole-4-carbohydrazide.
What is the SMILES notation for 2-(4-methylphenyl)-N'-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)-1,3-thiazole-4-carbohydrazide?
The canonical SMILES for 2-(4-methylphenyl)-N'-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)-1,3-thiazole-4-carbohydrazide is Cc1ccc(-c2nc(C(=O)NNC(=O)c3nn(C(C)C)c(=O)c4ccccc34)cs2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-N'-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)-1,3-thiazole-4-carbohydrazide?
The InChIKey is XLANLJFPCIORSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-13(2)28-23(31)17-7-5-4-6-16(17)19(27-28)21(30)26-25-20(29)18-12-32-22(24-18)15-10-8-14(3)9-11-15/h4-13H,1-3H3,(H,25,29)(H,26,30).
What are the key properties of 2-(4-methylphenyl)-N'-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)-1,3-thiazole-4-carbohydrazide?
2-(4-methylphenyl)-N'-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)-1,3-thiazole-4-carbohydrazide has a molecular weight of 447.52 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-N'-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)-1,3-thiazole-4-carbohydrazide is sourced from PubChem (CID 27566548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).