2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide

C19H15ClN4O4S — CID 135539270

IUPAC2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESO=C1CC(C(=O)Nc2cccc(Cl)c2)SC(=NN=Cc2ccc3c(c2)OCO3)N1
InChIInChI=1S/C19H15ClN4O4S/c20-12-2-1-3-13(7-12)22-18(26)16-8-17(25)23-19(29-16)24-21-9-11-4-5-14-15(6-11)28-10-27-14/h1-7,9,16H,8,10H2,(H,22,26)(H,23,24,25)
InChIKeyDBNJDXHMZNFGMM-UHFFFAOYSA-N
MW430.87 g/mol
LogP3.02
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide

2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 135539270) has the molecular formula C19H15ClN4O4S and a molecular weight of 430.87 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID135539270
Molecular FormulaC19H15ClN4O4S
Molecular Weight430.87 g/mol
Exact Mass430.05
IUPAC Name2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESO=C1CC(C(=O)Nc2cccc(Cl)c2)SC(=NN=Cc2ccc3c(c2)OCO3)N1
InChIInChI=1S/C19H15ClN4O4S/c20-12-2-1-3-13(7-12)22-18(26)16-8-17(25)23-19(29-16)24-21-9-11-4-5-14-15(6-11)28-10-27-14/h1-7,9,16H,8,10H2,(H,22,26)(H,23,24,25)
InChIKeyDBNJDXHMZNFGMM-UHFFFAOYSA-N
XLogP3.02
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

(2E)-2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 135706066
(6R)-2-[(4-chlorophenyl)methylidenehydrazinylidene]-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 137199752
(2E)-N-(3-methoxyphenyl)-2-[(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135800874
(2E)-N-(4-bromophenyl)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135526927
(2E)-2-(benzylidenehydrazinylidene)-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 135698433
(2E)-N-(3,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135856600
(6R)-N-(3,4-dichlorophenyl)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 136689655
(2E,6S)-N-(3,4-dichlorophenyl)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135765239
(2Z,6R)-N-(3-chlorophenyl)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide
CID 135906167
(2Z,6R)-2-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
CID 135954490
N-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 135399457
(2Z)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 135677675

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide (CID 135539270) is 2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide is O=C1CC(C(=O)Nc2cccc(Cl)c2)SC(=NN=Cc2ccc3c(c2)OCO3)N1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is DBNJDXHMZNFGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O4S/c20-12-2-1-3-13(7-12)22-18(26)16-8-17(25)23-19(29-16)24-21-9-11-4-5-14-15(6-11)28-10-27-14/h1-7,9,16H,8,10H2,(H,22,26)(H,23,24,25).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 430.87 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 135539270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).