N'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide

C21H21N5O5S — CID 55487454

IUPACN'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)c2cccc(N3CCCS3(=O)=O)c2)c2ccccc2c1=O
InChIInChI=1S/C21H21N5O5S/c1-2-25-21(29)17-10-4-3-9-16(17)18(24-25)20(28)23-22-19(27)14-7-5-8-15(13-14)26-11-6-12-32(26,30)31/h3-5,7-10,13H,2,6,11-12H2,1H3,(H,22,27)(H,23,28)
InChIKeyHSGXCCRMAUWRIF-UHFFFAOYSA-N
MW455.50 g/mol
LogP1.03
Rot. Bonds4

About N'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide

N'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide (PubChem CID 55487454) has the molecular formula C21H21N5O5S and a molecular weight of 455.50 g/mol. Its IUPAC name is N'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
PubChem CID55487454
Molecular FormulaC21H21N5O5S
Molecular Weight455.50 g/mol
Exact Mass455.13
IUPAC NameN'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)c2cccc(N3CCCS3(=O)=O)c2)c2ccccc2c1=O
InChIInChI=1S/C21H21N5O5S/c1-2-25-21(29)17-10-4-3-9-16(17)18(24-25)20(28)23-22-19(27)14-7-5-8-15(13-14)26-11-6-12-32(26,30)31/h3-5,7-10,13H,2,6,11-12H2,1H3,(H,22,27)(H,23,28)
InChIKeyHSGXCCRMAUWRIF-UHFFFAOYSA-N
XLogP1.03
TPSA130.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 51.03
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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Related Compounds

3-ethyl-N'-[3-(methoxymethyl)benzoyl]-4-oxophthalazine-1-carbohydrazide
CID 9369810
N'-(2-chloropyridine-4-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 34654446
N'-(3,5-dimethoxybenzoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 2674005
3-ethyl-4-oxo-N'-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]phthalazine-1-carbohydrazide
CID 35767282
N-[2-(benzylamino)-2-oxoethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 55676305
4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-N,N-diethylpiperazine-1-carboxamide
CID 34220448
N'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-3-methoxy-4-propan-2-yloxybenzohydrazide
CID 41483297
3-ethyl-N'-[4-(5-methylpyrazol-1-yl)benzoyl]-4-oxophthalazine-1-carbohydrazide
CID 9369876
3-ethyl-N'-(3-methoxy-4-phenylmethoxybenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 27563734
N'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 55883783
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-(methylamino)propyl]benzamide
CID 119433279
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 18138639

Frequently Asked Questions

What is the IUPAC name of N'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of N'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide (CID 55487454) is N'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for N'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide is CCn1nc(C(=O)NNC(=O)c2cccc(N3CCCS3(=O)=O)c2)c2ccccc2c1=O.
What is the InChIKey of N'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The InChIKey is HSGXCCRMAUWRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5S/c1-2-25-21(29)17-10-4-3-9-16(17)18(24-25)20(28)23-22-19(27)14-7-5-8-15(13-14)26-11-6-12-32(26,30)31/h3-5,7-10,13H,2,6,11-12H2,1H3,(H,22,27)(H,23,28).
What are the key properties of N'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
N'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide has a molecular weight of 455.50 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 55487454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).