4-[[(2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid

C23H22N4O6S — CID 135460449

IUPAC4-[[(2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESC/C(CCc1ccc2c(c1)OCO2)=N\N=C1\NC(=O)CC(C(=O)Nc2ccc(C(=O)O)cc2)S1
InChIInChI=1S/C23H22N4O6S/c1-13(2-3-14-4-9-17-18(10-14)33-12-32-17)26-27-23-25-20(28)11-19(34-23)21(29)24-16-7-5-15(6-8-16)22(30)31/h4-10,19H,2-3,11-12H2,1H3,(H,24,29)(H,30,31)(H,25,27,28)/b26-13+
InChIKeyGHFDDNKKWIRHCB-LGJNPRDNSA-N
MW482.52 g/mol
LogP3.04
Rot. Bonds7

About 4-[[(2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid

4-[[(2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (PubChem CID 135460449) has the molecular formula C23H22N4O6S and a molecular weight of 482.52 g/mol. Its IUPAC name is 4-[[(2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
PubChem CID135460449
Molecular FormulaC23H22N4O6S
Molecular Weight482.52 g/mol
Exact Mass482.13
IUPAC Name4-[[(2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESC/C(CCc1ccc2c(c1)OCO2)=N\N=C1\NC(=O)CC(C(=O)Nc2ccc(C(=O)O)cc2)S1
InChIInChI=1S/C23H22N4O6S/c1-13(2-3-14-4-9-17-18(10-14)33-12-32-17)26-27-23-25-20(28)11-19(34-23)21(29)24-16-7-5-15(6-8-16)22(30)31/h4-10,19H,2-3,11-12H2,1H3,(H,24,29)(H,30,31)(H,25,27,28)/b26-13+
InChIKeyGHFDDNKKWIRHCB-LGJNPRDNSA-N
XLogP3.04
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

(2Z,6R)-2-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
CID 135954490
methyl 4-[[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 135534052
2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 135518927
2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 172967162
4-[[(2Z,6S)-2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 136915474
4-[[(2E)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 135601081
4-[[(2Z,6S)-2-[(Z)-1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 135922474
N-(4-chlorophenyl)-2-[1-(4-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxamide
CID 135441837
4-[[(6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 98121511
N-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 135399457
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-[[(2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (CID 135460449) is 4-[[(2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is C/C(CCc1ccc2c(c1)OCO2)=N\N=C1\NC(=O)CC(C(=O)Nc2ccc(C(=O)O)cc2)S1.
What is the InChIKey of 4-[[(2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The InChIKey is GHFDDNKKWIRHCB-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H22N4O6S/c1-13(2-3-14-4-9-17-18(10-14)33-12-32-17)26-27-23-25-20(28)11-19(34-23)21(29)24-16-7-5-15(6-8-16)22(30)31/h4-10,19H,2-3,11-12H2,1H3,(H,24,29)(H,30,31)(H,25,27,28)/b26-13+.
What are the key properties of 4-[[(2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
4-[[(2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid has a molecular weight of 482.52 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 135460449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).