4-[[(2E)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carbonyl]amino]benzoic acid

C18H16N4O4S2 — CID 135601081

IUPAC4-[[(2E)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESCC(=N/N=C1\NC(=O)CC(C(=O)Nc2ccc(C(=O)O)cc2)S1)c1cccs1
InChIInChI=1S/C18H16N4O4S2/c1-10(13-3-2-8-27-13)21-22-18-20-15(23)9-14(28-18)16(24)19-12-6-4-11(5-7-12)17(25)26/h2-8,14H,9H2,1H3,(H,19,24)(H,25,26)(H,20,22,23)
InChIKeyFXOKCLNOKBILFU-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.79
Rot. Bonds5

About 4-[[(2E)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carbonyl]amino]benzoic acid

4-[[(2E)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carbonyl]amino]benzoic acid (PubChem CID 135601081) has the molecular formula C18H16N4O4S2 and a molecular weight of 416.48 g/mol. Its IUPAC name is 4-[[(2E)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2E)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carbonyl]amino]benzoic acid
PubChem CID135601081
Molecular FormulaC18H16N4O4S2
Molecular Weight416.48 g/mol
Exact Mass416.06
IUPAC Name4-[[(2E)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESCC(=N/N=C1\NC(=O)CC(C(=O)Nc2ccc(C(=O)O)cc2)S1)c1cccs1
InChIInChI=1S/C18H16N4O4S2/c1-10(13-3-2-8-27-13)21-22-18-20-15(23)9-14(28-18)16(24)19-12-6-4-11(5-7-12)17(25)26/h2-8,14H,9H2,1H3,(H,19,24)(H,25,26)(H,20,22,23)
InChIKeyFXOKCLNOKBILFU-UHFFFAOYSA-N
XLogP2.79
TPSA120.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.79
H-Bond Donors ≤ 53
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

N-(4-methoxyphenyl)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide
CID 135489609
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)-N-(3-chlorophenyl)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide
CID 135906167
(2E,6S)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid
CID 135765195
4-[[(2Z,6S)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 136915474
4-oxo-2-[(E)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide
CID 137226815
(6R)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxamide
CID 136711332
(2Z,6R)-2-[(Z)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
CID 136711412
N-(4-chlorophenyl)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135441837
acetic acid;N-(4-fluorophenyl)-2-[(E)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 137226816
(2E,6R)-N-(4-methoxyphenyl)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 136906143

Frequently Asked Questions

What is the IUPAC name of 4-[[(2E)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(2E)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carbonyl]amino]benzoic acid (CID 135601081) is 4-[[(2E)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2E)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2E)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carbonyl]amino]benzoic acid is CC(=N/N=C1\NC(=O)CC(C(=O)Nc2ccc(C(=O)O)cc2)S1)c1cccs1.
What is the InChIKey of 4-[[(2E)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The InChIKey is FXOKCLNOKBILFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S2/c1-10(13-3-2-8-27-13)21-22-18-20-15(23)9-14(28-18)16(24)19-12-6-4-11(5-7-12)17(25)26/h2-8,14H,9H2,1H3,(H,19,24)(H,25,26)(H,20,22,23).
What are the key properties of 4-[[(2E)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
4-[[(2E)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carbonyl]amino]benzoic acid has a molecular weight of 416.48 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2E)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 135601081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).