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

C20H23N5O4S — CID 24978799

IUPAC7a-methyl-5-oxo-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide
SMILESCCCn1nc(C(=O)NNC(=O)C2CSC3(C)CCC(=O)N23)c2ccccc2c1=O
InChIInChI=1S/C20H23N5O4S/c1-3-10-24-19(29)13-7-5-4-6-12(13)16(23-24)18(28)22-21-17(27)14-11-30-20(2)9-8-15(26)25(14)20/h4-7,14H,3,8-11H2,1-2H3,(H,21,27)(H,22,28)
InChIKeyLBRZDQBVOPXNOA-UHFFFAOYSA-N
MW429.50 g/mol
LogP1.02
Rot. Bonds4

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

7a-methyl-5-oxo-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide (PubChem CID 24978799) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is 7a-methyl-5-oxo-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide.

Molecular Properties

Compound Name7a-methyl-5-oxo-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide
PubChem CID24978799
Molecular FormulaC20H23N5O4S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC Name7a-methyl-5-oxo-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide
SMILESCCCn1nc(C(=O)NNC(=O)C2CSC3(C)CCC(=O)N23)c2ccccc2c1=O
InChIInChI=1S/C20H23N5O4S/c1-3-10-24-19(29)13-7-5-4-6-12(13)16(23-24)18(28)22-21-17(27)14-11-30-20(2)9-8-15(26)25(14)20/h4-7,14H,3,8-11H2,1-2H3,(H,21,27)(H,22,28)
InChIKeyLBRZDQBVOPXNOA-UHFFFAOYSA-N
XLogP1.02
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.02
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 7a-methyl-5-oxo-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide?
The IUPAC name of 7a-methyl-5-oxo-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide (CID 24978799) is 7a-methyl-5-oxo-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide.
What is the SMILES notation for 7a-methyl-5-oxo-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide?
The canonical SMILES for 7a-methyl-5-oxo-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide is CCCn1nc(C(=O)NNC(=O)C2CSC3(C)CCC(=O)N23)c2ccccc2c1=O.
What is the InChIKey of 7a-methyl-5-oxo-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide?
The InChIKey is LBRZDQBVOPXNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S/c1-3-10-24-19(29)13-7-5-4-6-12(13)16(23-24)18(28)22-21-17(27)14-11-30-20(2)9-8-15(26)25(14)20/h4-7,14H,3,8-11H2,1-2H3,(H,21,27)(H,22,28).
What are the key properties of 7a-methyl-5-oxo-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide?
7a-methyl-5-oxo-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide has a molecular weight of 429.50 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-5-oxo-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide is sourced from PubChem (CID 24978799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).