N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-3-methyl-4-oxophthalazine-1-carbohydrazide

C17H14N6O2S — CID 8811876

IUPACN'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-3-methyl-4-oxophthalazine-1-carbohydrazide
SMILESCc1csc(/C(C#N)=C/NNC(=O)c2nn(C)c(=O)c3ccccc23)n1
InChIInChI=1S/C17H14N6O2S/c1-10-9-26-16(20-10)11(7-18)8-19-21-15(24)14-12-5-3-4-6-13(12)17(25)23(2)22-14/h3-6,8-9,19H,1-2H3,(H,21,24)/b11-8+
InChIKeyKCZSKFQALVWSFR-DHZHZOJOSA-N
MW366.41 g/mol
LogP1.50
Rot. Bonds4

About N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-3-methyl-4-oxophthalazine-1-carbohydrazide

N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-3-methyl-4-oxophthalazine-1-carbohydrazide (PubChem CID 8811876) has the molecular formula C17H14N6O2S and a molecular weight of 366.41 g/mol. Its IUPAC name is N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-3-methyl-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-3-methyl-4-oxophthalazine-1-carbohydrazide
PubChem CID8811876
Molecular FormulaC17H14N6O2S
Molecular Weight366.41 g/mol
Exact Mass366.09
IUPAC NameN'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-3-methyl-4-oxophthalazine-1-carbohydrazide
SMILESCc1csc(/C(C#N)=C/NNC(=O)c2nn(C)c(=O)c3ccccc23)n1
InChIInChI=1S/C17H14N6O2S/c1-10-9-26-16(20-10)11(7-18)8-19-21-15(24)14-12-5-3-4-6-13(12)17(25)23(2)22-14/h3-6,8-9,19H,1-2H3,(H,21,24)/b11-8+
InChIKeyKCZSKFQALVWSFR-DHZHZOJOSA-N
XLogP1.50
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4-hydroxybenzohydrazide
CID 8811401
4-tert-butyl-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]benzohydrazide
CID 8811780
N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
CID 8811592
(E)-3-anilino-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811112
N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-5-ethyl-4-methylthiophene-2-carbohydrazide
CID 8812427
ethyl (E)-3-[2-(3-butyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-2-cyanoprop-2-enoate
CID 8811932
N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-2-(2-oxoazepan-1-yl)acetohydrazide
CID 8812614
N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-2-(3,4-dimethylphenoxy)acetohydrazide
CID 8811709
3-methyl-N'-[(E)-3-naphthalen-1-ylprop-2-enoyl]-4-oxophthalazine-1-carbohydrazide
CID 24616172
2-[2-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]phenyl]sulfanylacetamide
CID 8821708
N-(4-acetyl-1,3-thiazol-2-yl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 17428702
N'-(1-benzofuran-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide
CID 2674870

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-3-methyl-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-3-methyl-4-oxophthalazine-1-carbohydrazide (CID 8811876) is N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-3-methyl-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-3-methyl-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-3-methyl-4-oxophthalazine-1-carbohydrazide is Cc1csc(/C(C#N)=C/NNC(=O)c2nn(C)c(=O)c3ccccc23)n1.
What is the InChIKey of N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-3-methyl-4-oxophthalazine-1-carbohydrazide?
The InChIKey is KCZSKFQALVWSFR-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H14N6O2S/c1-10-9-26-16(20-10)11(7-18)8-19-21-15(24)14-12-5-3-4-6-13(12)17(25)23(2)22-14/h3-6,8-9,19H,1-2H3,(H,21,24)/b11-8+.
What are the key properties of N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-3-methyl-4-oxophthalazine-1-carbohydrazide?
N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-3-methyl-4-oxophthalazine-1-carbohydrazide has a molecular weight of 366.41 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-3-methyl-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 8811876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).