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

C22H21ClN4O4S — CID 135511002

IUPAC(2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(4-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESC/C(CCc1ccc2c(c1)OCO2)=N\N=C1\NC(=O)CC(C(=O)Nc2ccc(Cl)cc2)S1
InChIInChI=1S/C22H21ClN4O4S/c1-13(2-3-14-4-9-17-18(10-14)31-12-30-17)26-27-22-25-20(28)11-19(32-22)21(29)24-16-7-5-15(23)6-8-16/h4-10,19H,2-3,11-12H2,1H3,(H,24,29)(H,25,27,28)/b26-13+
InChIKeyDKOARVRESPVBSX-LGJNPRDNSA-N
MW472.95 g/mol
LogP3.99
Rot. Bonds6

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

(2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(4-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 135511002) has the molecular formula C22H21ClN4O4S and a molecular weight of 472.95 g/mol. Its IUPAC name is (2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(4-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(4-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID135511002
Molecular FormulaC22H21ClN4O4S
Molecular Weight472.95 g/mol
Exact Mass472.10
IUPAC Name(2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(4-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESC/C(CCc1ccc2c(c1)OCO2)=N\N=C1\NC(=O)CC(C(=O)Nc2ccc(Cl)cc2)S1
InChIInChI=1S/C22H21ClN4O4S/c1-13(2-3-14-4-9-17-18(10-14)31-12-30-17)26-27-22-25-20(28)11-19(32-22)21(29)24-16-7-5-15(23)6-8-16/h4-10,19H,2-3,11-12H2,1H3,(H,24,29)(H,25,27,28)/b26-13+
InChIKeyDKOARVRESPVBSX-LGJNPRDNSA-N
XLogP3.99
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 53.99
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

1-(2-Fluorophenyl)-2,5-dioxo-3-pyrrolidinyl 2-[3-(1,3-benzodioxol-5-yl)-1-methylpropylidene]hydrazinecarbimidothioate
CID 9567203
1-(4-Chlorophenyl)-2,5-dioxo-3-pyrrolidinyl 2-[3-(1,3-benzodioxol-5-yl)-1-methylpropylidene]hydrazinecarbimidothioate
CID 5335869
(2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 135472721
2-[(3-Benzo[1,3]dioxol-5-yl-1-methyl-propylidene)-hydrazono]-4-oxo-[1,3]thiazinane-6-carboxylic acid (4-propoxy-phenyl)-amide
CID 135498055
2-[(3-Benzo[1,3]dioxol-5-yl-1-methyl-propylidene)-hydrazono]-4-oxo-[1,3]thiazinane-6-carboxylic acid phenylamide
CID 135511003
2,5-Dioxo-1-phenyl-3-pyrrolidinyl 2-[3-(1,3-benzodioxol-5-yl)-1-methylpropylidene]hydrazinecarbimidothioate
CID 9566898
N-(1,3-benzodioxol-5-yl)-2-{[6-(4-chlorobenzyl)-5-hydroxy-1,2,4-triazin-3-yl]sulfanyl}acetamide
CID 135844755
[1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate
CID 2867390
(2Z)-3-[(2H-1,3-Benzodioxol-5-YL)methyl]-2-[(4-chlorophenyl)imino]-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3455927
(2E)-3-[(2H-1,3-Benzodioxol-5-YL)methyl]-N-(4-chlorophenyl)-2-[(4-fluorophenyl)imino]-4-oxo-1,3-thiazinane-6-carboxamide
CID 3574870
2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 135525906
(2Z)-2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 136069829

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(4-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of (2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(4-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide (CID 135511002) is (2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(4-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(4-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(4-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide is C/C(CCc1ccc2c(c1)OCO2)=N\N=C1\NC(=O)CC(C(=O)Nc2ccc(Cl)cc2)S1.
What is the InChIKey of (2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(4-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is DKOARVRESPVBSX-LGJNPRDNSA-N. The full InChI is InChI=1S/C22H21ClN4O4S/c1-13(2-3-14-4-9-17-18(10-14)31-12-30-17)26-27-22-25-20(28)11-19(32-22)21(29)24-16-7-5-15(23)6-8-16/h4-10,19H,2-3,11-12H2,1H3,(H,24,29)(H,25,27,28)/b26-13+.
What are the key properties of (2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(4-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
(2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(4-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 472.95 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(4-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 135511002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).