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

C18H19N5O4S — CID 24982521

IUPAC7a-methyl-N'-(3-methyl-4-oxophthalazine-1-carbonyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide
SMILESCn1nc(C(=O)NNC(=O)C2CSC3(C)CCC(=O)N23)c2ccccc2c1=O
InChIInChI=1S/C18H19N5O4S/c1-18-8-7-13(24)23(18)12(9-28-18)15(25)19-20-16(26)14-10-5-3-4-6-11(10)17(27)22(2)21-14/h3-6,12H,7-9H2,1-2H3,(H,19,25)(H,20,26)
InChIKeyPJVKGFXIQQHIFP-UHFFFAOYSA-N
MW401.45 g/mol
LogP0.15
Rot. Bonds2

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

7a-methyl-N'-(3-methyl-4-oxophthalazine-1-carbonyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide (PubChem CID 24982521) has the molecular formula C18H19N5O4S and a molecular weight of 401.45 g/mol. Its IUPAC name is 7a-methyl-N'-(3-methyl-4-oxophthalazine-1-carbonyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide.

Molecular Properties

Compound Name7a-methyl-N'-(3-methyl-4-oxophthalazine-1-carbonyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide
PubChem CID24982521
Molecular FormulaC18H19N5O4S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC Name7a-methyl-N'-(3-methyl-4-oxophthalazine-1-carbonyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide
SMILESCn1nc(C(=O)NNC(=O)C2CSC3(C)CCC(=O)N23)c2ccccc2c1=O
InChIInChI=1S/C18H19N5O4S/c1-18-8-7-13(24)23(18)12(9-28-18)15(25)19-20-16(26)14-10-5-3-4-6-11(10)17(27)22(2)21-14/h3-6,12H,7-9H2,1-2H3,(H,19,25)(H,20,26)
InChIKeyPJVKGFXIQQHIFP-UHFFFAOYSA-N
XLogP0.15
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 50.15
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-N'-(3-methyl-4-oxophthalazine-1-carbonyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide?
The IUPAC name of 7a-methyl-N'-(3-methyl-4-oxophthalazine-1-carbonyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide (CID 24982521) is 7a-methyl-N'-(3-methyl-4-oxophthalazine-1-carbonyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide.
What is the SMILES notation for 7a-methyl-N'-(3-methyl-4-oxophthalazine-1-carbonyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide?
The canonical SMILES for 7a-methyl-N'-(3-methyl-4-oxophthalazine-1-carbonyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide is Cn1nc(C(=O)NNC(=O)C2CSC3(C)CCC(=O)N23)c2ccccc2c1=O.
What is the InChIKey of 7a-methyl-N'-(3-methyl-4-oxophthalazine-1-carbonyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide?
The InChIKey is PJVKGFXIQQHIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S/c1-18-8-7-13(24)23(18)12(9-28-18)15(25)19-20-16(26)14-10-5-3-4-6-11(10)17(27)22(2)21-14/h3-6,12H,7-9H2,1-2H3,(H,19,25)(H,20,26).
What are the key properties of 7a-methyl-N'-(3-methyl-4-oxophthalazine-1-carbonyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide?
7a-methyl-N'-(3-methyl-4-oxophthalazine-1-carbonyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide has a molecular weight of 401.45 g/mol, XLogP of 0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-N'-(3-methyl-4-oxophthalazine-1-carbonyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide is sourced from PubChem (CID 24982521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).