N-(4-methoxyphenyl)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide

C18H18N4O3S2 — CID 135489609

IUPACN-(4-methoxyphenyl)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide
SMILESCOc1ccc(NC(=O)C2CC(=O)NC(=NN=C(C)c3cccs3)S2)cc1
InChIInChI=1S/C18H18N4O3S2/c1-11(14-4-3-9-26-14)21-22-18-20-16(23)10-15(27-18)17(24)19-12-5-7-13(25-2)8-6-12/h3-9,15H,10H2,1-2H3,(H,19,24)(H,20,22,23)
InChIKeyBUQCDRUHKDAFIX-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.10
Rot. Bonds5

About N-(4-methoxyphenyl)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide

N-(4-methoxyphenyl)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide (PubChem CID 135489609) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide
PubChem CID135489609
Molecular FormulaC18H18N4O3S2
Molecular Weight402.50 g/mol
Exact Mass402.08
IUPAC NameN-(4-methoxyphenyl)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide
SMILESCOc1ccc(NC(=O)C2CC(=O)NC(=NN=C(C)c3cccs3)S2)cc1
InChIInChI=1S/C18H18N4O3S2/c1-11(14-4-3-9-26-14)21-22-18-20-16(23)10-15(27-18)17(24)19-12-5-7-13(25-2)8-6-12/h3-9,15H,10H2,1-2H3,(H,19,24)(H,20,22,23)
InChIKeyBUQCDRUHKDAFIX-UHFFFAOYSA-N
XLogP3.10
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.10
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

4-[[(2E)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 135601081
(2E,6R)-N-(4-methoxyphenyl)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 136906143
ethyl 4-[[(2E)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 135714961
(2E)-N-(3,4-dichlorophenyl)-4-oxo-2-[(E)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide
CID 135549803
(2Z,6R)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 136712471
(2E)-N-(4-bromophenyl)-2-[1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135671309
(2Z,6R)-2-[(E)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 135954474
(2Z,6R)-N-(3-chlorophenyl)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide
CID 135906167
(2Z,6S)-2-[(Z)-1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 135922555
(2Z)-N-(4-butoxyphenyl)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135468545
(2E,6S)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid
CID 135765195
4-oxo-2-[(E)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide
CID 137226815

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide (CID 135489609) is N-(4-methoxyphenyl)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide is COc1ccc(NC(=O)C2CC(=O)NC(=NN=C(C)c3cccs3)S2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide?
The InChIKey is BUQCDRUHKDAFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c1-11(14-4-3-9-26-14)21-22-18-20-16(23)10-15(27-18)17(24)19-12-5-7-13(25-2)8-6-12/h3-9,15H,10H2,1-2H3,(H,19,24)(H,20,22,23).
What are the key properties of N-(4-methoxyphenyl)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide?
N-(4-methoxyphenyl)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 135489609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).