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

C20H17N5O3S2 — CID 27564090

IUPACN'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)c2sc(-c3cccs3)nc2C)c2ccccc2c1=O
InChIInChI=1S/C20H17N5O3S2/c1-3-25-20(28)13-8-5-4-7-12(13)15(24-25)17(26)22-23-18(27)16-11(2)21-19(30-16)14-9-6-10-29-14/h4-10H,3H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyJSYUWJLSFBFOCF-UHFFFAOYSA-N
MW439.52 g/mol
LogP2.98
Rot. Bonds4

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

N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbohydrazide (PubChem CID 27564090) has the molecular formula C20H17N5O3S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbohydrazide.

Molecular Properties

Compound NameN'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbohydrazide
PubChem CID27564090
Molecular FormulaC20H17N5O3S2
Molecular Weight439.52 g/mol
Exact Mass439.08
IUPAC NameN'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)c2sc(-c3cccs3)nc2C)c2ccccc2c1=O
InChIInChI=1S/C20H17N5O3S2/c1-3-25-20(28)13-8-5-4-7-12(13)15(24-25)17(26)22-23-18(27)16-11(2)21-19(30-16)14-9-6-10-29-14/h4-10H,3H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyJSYUWJLSFBFOCF-UHFFFAOYSA-N
XLogP2.98
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenyl)-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-1,3-thiazole-5-carbohydrazide
CID 26771539
4-methyl-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 25439380
2,4-dimethyl-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-1,3-thiazole-5-carbohydrazide
CID 55341289
3-ethyl-4-oxo-N'-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)phthalazine-1-carbohydrazide
CID 55786663
N'-(3-chloro-1-benzothiophene-2-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 27563829
3-ethyl-N'-(5-methylthiophene-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 27563716
N'-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 38846134
2-cyclopropyl-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbohydrazide
CID 32652838
ethyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 4791044
N-[1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 46652011
4-methyl-N'-(quinoline-2-carbonyl)-2-thiophen-2-yl-1,3-thiazole-5-carbohydrazide
CID 35065301
N'-(3,5-dimethoxybenzoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 2674005

Frequently Asked Questions

What is the IUPAC name of N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbohydrazide?
The IUPAC name of N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbohydrazide (CID 27564090) is N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbohydrazide.
What is the SMILES notation for N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbohydrazide?
The canonical SMILES for N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbohydrazide is CCn1nc(C(=O)NNC(=O)c2sc(-c3cccs3)nc2C)c2ccccc2c1=O.
What is the InChIKey of N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbohydrazide?
The InChIKey is JSYUWJLSFBFOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S2/c1-3-25-20(28)13-8-5-4-7-12(13)15(24-25)17(26)22-23-18(27)16-11(2)21-19(30-16)14-9-6-10-29-14/h4-10H,3H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbohydrazide?
N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbohydrazide has a molecular weight of 439.52 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbohydrazide is sourced from PubChem (CID 27564090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).