N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide

C19H21N5O4S — CID 25162254

IUPACN'-(3-ethyl-4-oxophthalazine-1-carbonyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)C2CSC3(C)CCC(=O)N23)c2ccccc2c1=O
InChIInChI=1S/C19H21N5O4S/c1-3-23-18(28)12-7-5-4-6-11(12)15(22-23)17(27)21-20-16(26)13-10-29-19(2)9-8-14(25)24(13)19/h4-7,13H,3,8-10H2,1-2H3,(H,20,26)(H,21,27)
InChIKeyIZWDAJBQBGSDQT-UHFFFAOYSA-N
MW415.48 g/mol
LogP0.63
Rot. Bonds3

About N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide

N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide (PubChem CID 25162254) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide.

Molecular Properties

Compound NameN'-(3-ethyl-4-oxophthalazine-1-carbonyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide
PubChem CID25162254
Molecular FormulaC19H21N5O4S
Molecular Weight415.48 g/mol
Exact Mass415.13
IUPAC NameN'-(3-ethyl-4-oxophthalazine-1-carbonyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)C2CSC3(C)CCC(=O)N23)c2ccccc2c1=O
InChIInChI=1S/C19H21N5O4S/c1-3-23-18(28)12-7-5-4-6-11(12)15(22-23)17(27)21-20-16(26)13-10-29-19(2)9-8-14(25)24(13)19/h4-7,13H,3,8-10H2,1-2H3,(H,20,26)(H,21,27)
InChIKeyIZWDAJBQBGSDQT-UHFFFAOYSA-N
XLogP0.63
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 50.63
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 N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide?
The IUPAC name of N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide (CID 25162254) is N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide.
What is the SMILES notation for N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide?
The canonical SMILES for N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide is CCn1nc(C(=O)NNC(=O)C2CSC3(C)CCC(=O)N23)c2ccccc2c1=O.
What is the InChIKey of N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide?
The InChIKey is IZWDAJBQBGSDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S/c1-3-23-18(28)12-7-5-4-6-11(12)15(22-23)17(27)21-20-16(26)13-10-29-19(2)9-8-14(25)24(13)19/h4-7,13H,3,8-10H2,1-2H3,(H,20,26)(H,21,27).
What are the key properties of N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide?
N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide has a molecular weight of 415.48 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide is sourced from PubChem (CID 25162254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).