2-(3-chlorophenyl)-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-1,3-thiazole-5-carbohydrazide

C22H18ClN5O3S — CID 26771539

IUPAC2-(3-chlorophenyl)-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-1,3-thiazole-5-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)c2sc(-c3cccc(Cl)c3)nc2C)c2ccccc2c1=O
InChIInChI=1S/C22H18ClN5O3S/c1-3-28-22(31)16-10-5-4-9-15(16)17(27-28)19(29)25-26-20(30)18-12(2)24-21(32-18)13-7-6-8-14(23)11-13/h4-11H,3H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyFZTJNSQTCDYQIN-UHFFFAOYSA-N
MW467.94 g/mol
LogP3.58
Rot. Bonds4

About 2-(3-chlorophenyl)-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-1,3-thiazole-5-carbohydrazide

2-(3-chlorophenyl)-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-1,3-thiazole-5-carbohydrazide (PubChem CID 26771539) has the molecular formula C22H18ClN5O3S and a molecular weight of 467.94 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-1,3-thiazole-5-carbohydrazide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-1,3-thiazole-5-carbohydrazide
PubChem CID26771539
Molecular FormulaC22H18ClN5O3S
Molecular Weight467.94 g/mol
Exact Mass467.08
IUPAC Name2-(3-chlorophenyl)-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-1,3-thiazole-5-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)c2sc(-c3cccc(Cl)c3)nc2C)c2ccccc2c1=O
InChIInChI=1S/C22H18ClN5O3S/c1-3-28-22(31)16-10-5-4-9-15(16)17(27-28)19(29)25-26-20(30)18-12(2)24-21(32-18)13-7-6-8-14(23)11-13/h4-11H,3H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyFZTJNSQTCDYQIN-UHFFFAOYSA-N
XLogP3.58
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.94
LogP ≤ 53.58
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-(3-chlorophenyl)-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-1,3-thiazole-5-carbohydrazide?
The IUPAC name of 2-(3-chlorophenyl)-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-1,3-thiazole-5-carbohydrazide (CID 26771539) is 2-(3-chlorophenyl)-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-1,3-thiazole-5-carbohydrazide.
What is the SMILES notation for 2-(3-chlorophenyl)-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-1,3-thiazole-5-carbohydrazide?
The canonical SMILES for 2-(3-chlorophenyl)-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-1,3-thiazole-5-carbohydrazide is CCn1nc(C(=O)NNC(=O)c2sc(-c3cccc(Cl)c3)nc2C)c2ccccc2c1=O.
What is the InChIKey of 2-(3-chlorophenyl)-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-1,3-thiazole-5-carbohydrazide?
The InChIKey is FZTJNSQTCDYQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O3S/c1-3-28-22(31)16-10-5-4-9-15(16)17(27-28)19(29)25-26-20(30)18-12(2)24-21(32-18)13-7-6-8-14(23)11-13/h4-11H,3H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of 2-(3-chlorophenyl)-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-1,3-thiazole-5-carbohydrazide?
2-(3-chlorophenyl)-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-1,3-thiazole-5-carbohydrazide has a molecular weight of 467.94 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-1,3-thiazole-5-carbohydrazide is sourced from PubChem (CID 26771539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).