N-(3,4-dimethylphenyl)-2-[(2-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide

C21H22N4O3S — CID 135532961

IUPACN-(3,4-dimethylphenyl)-2-[(2-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCc1ccc(NC(=O)C2CC(=O)NC(=NNC(=O)c3ccccc3C)S2)cc1C
InChIInChI=1S/C21H22N4O3S/c1-12-8-9-15(10-14(12)3)22-20(28)17-11-18(26)23-21(29-17)25-24-19(27)16-7-5-4-6-13(16)2/h4-10,17H,11H2,1-3H3,(H,22,28)(H,24,27)(H,23,25,26)
InChIKeyDBZUGAYXPKFBHS-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.87
Rot. Bonds4

About N-(3,4-dimethylphenyl)-2-[(2-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide

N-(3,4-dimethylphenyl)-2-[(2-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 135532961) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[(2-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[(2-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID135532961
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-(3,4-dimethylphenyl)-2-[(2-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCc1ccc(NC(=O)C2CC(=O)NC(=NNC(=O)c3ccccc3C)S2)cc1C
InChIInChI=1S/C21H22N4O3S/c1-12-8-9-15(10-14(12)3)22-20(28)17-11-18(26)23-21(29-17)25-24-19(27)16-7-5-4-6-13(16)2/h4-10,17H,11H2,1-3H3,(H,22,28)(H,24,27)(H,23,25,26)
InChIKeyDBZUGAYXPKFBHS-UHFFFAOYSA-N
XLogP2.87
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[(2-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[(2-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide (CID 135532961) is N-(3,4-dimethylphenyl)-2-[(2-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[(2-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[(2-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide is Cc1ccc(NC(=O)C2CC(=O)NC(=NNC(=O)c3ccccc3C)S2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[(2-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is DBZUGAYXPKFBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-12-8-9-15(10-14(12)3)22-20(28)17-11-18(26)23-21(29-17)25-24-19(27)16-7-5-4-6-13(16)2/h4-10,17H,11H2,1-3H3,(H,22,28)(H,24,27)(H,23,25,26).
What are the key properties of N-(3,4-dimethylphenyl)-2-[(2-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide?
N-(3,4-dimethylphenyl)-2-[(2-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[(2-methylbenzoyl)hydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 135532961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).