(2Z,6R)-2-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide

C22H22N4O4S — CID 135954490

IUPAC(2Z,6R)-2-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
SMILESC/C(CCc1ccc2c(c1)OCO2)=N/N=C1/NC(=O)C[C@H](C(=O)Nc2ccccc2)S1
InChIInChI=1S/C22H22N4O4S/c1-14(7-8-15-9-10-17-18(11-15)30-13-29-17)25-26-22-24-20(27)12-19(31-22)21(28)23-16-5-3-2-4-6-16/h2-6,9-11,19H,7-8,12-13H2,1H3,(H,23,28)(H,24,26,27)/b25-14-/t19-/m1/s1
InChIKeyYKTGNORZOCKCFV-LPANUZLBSA-N
MW438.51 g/mol
LogP3.34
Rot. Bonds6

About (2Z,6R)-2-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide

(2Z,6R)-2-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide (PubChem CID 135954490) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is (2Z,6R)-2-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(2Z,6R)-2-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
PubChem CID135954490
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name(2Z,6R)-2-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
SMILESC/C(CCc1ccc2c(c1)OCO2)=N/N=C1/NC(=O)C[C@H](C(=O)Nc2ccccc2)S1
InChIInChI=1S/C22H22N4O4S/c1-14(7-8-15-9-10-17-18(11-15)30-13-29-17)25-26-22-24-20(27)12-19(31-22)21(28)23-16-5-3-2-4-6-16/h2-6,9-11,19H,7-8,12-13H2,1H3,(H,23,28)(H,24,26,27)/b25-14-/t19-/m1/s1
InChIKeyYKTGNORZOCKCFV-LPANUZLBSA-N
XLogP3.34
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.34
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'}

Analyze (2Z,6R)-2-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide with MolForge

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Related Compounds

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
methyl 4-[[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 135534052
2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 172967162
2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 135518927
(2Z,6R)-2-[(Z)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
CID 136711412
2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 135539270
(2E)-2-(1,3-benzodioxol-5-ylmethylidenehydrazinylidene)-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 135706066
N-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 135399457
3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 3139575
(2Z)-N-(4-ethoxyphenyl)-4-oxo-2-(1-phenylethylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide
CID 136910669
(2E)-N-(4-bromophenyl)-4-oxo-2-(1-phenylpentylidenehydrazinylidene)-1,3-thiazinane-6-carboxamide
CID 135625743
4-[[(2E)-4-oxo-2-(1-thiophen-2-ylethylidenehydrazinylidene)-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 135601081

Frequently Asked Questions

What is the IUPAC name of (2Z,6R)-2-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide?
The IUPAC name of (2Z,6R)-2-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide (CID 135954490) is (2Z,6R)-2-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (2Z,6R)-2-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (2Z,6R)-2-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide is C/C(CCc1ccc2c(c1)OCO2)=N/N=C1/NC(=O)C[C@H](C(=O)Nc2ccccc2)S1.
What is the InChIKey of (2Z,6R)-2-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide?
The InChIKey is YKTGNORZOCKCFV-LPANUZLBSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-14(7-8-15-9-10-17-18(11-15)30-13-29-17)25-26-22-24-20(27)12-19(31-22)21(28)23-16-5-3-2-4-6-16/h2-6,9-11,19H,7-8,12-13H2,1H3,(H,23,28)(H,24,26,27)/b25-14-/t19-/m1/s1.
What are the key properties of (2Z,6R)-2-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide?
(2Z,6R)-2-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6R)-2-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 135954490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).