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

C25H28N4O5S — CID 135498055

IUPAC(2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
SMILESCCCOc1ccc(NC(=O)C2CC(=O)N/C(=N/N=C(\C)CCc3ccc4c(c3)OCO4)S2)cc1
InChIInChI=1S/C25H28N4O5S/c1-3-12-32-19-9-7-18(8-10-19)26-24(31)22-14-23(30)27-25(35-22)29-28-16(2)4-5-17-6-11-20-21(13-17)34-15-33-20/h6-11,13,22H,3-5,12,14-15H2,1-2H3,(H,26,31)(H,27,29,30)/b28-16+
InChIKeyHPVUBBCHWWXHQA-LQKURTRISA-N
MW496.59 g/mol
LogP4.13
Rot. Bonds9

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

(2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide (PubChem CID 135498055) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is (2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
PubChem CID135498055
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Name(2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
SMILESCCCOc1ccc(NC(=O)C2CC(=O)N/C(=N/N=C(\C)CCc3ccc4c(c3)OCO4)S2)cc1
InChIInChI=1S/C25H28N4O5S/c1-3-12-32-19-9-7-18(8-10-19)26-24(31)22-14-23(30)27-25(35-22)29-28-16(2)4-5-17-6-11-20-21(13-17)34-15-33-20/h6-11,13,22H,3-5,12,14-15H2,1-2H3,(H,26,31)(H,27,29,30)/b28-16+
InChIKeyHPVUBBCHWWXHQA-LQKURTRISA-N
XLogP4.13
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.13
H-Bond Donors ≤ 52
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

1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-ethoxyphenyl)carbamimidothioate
CID 3589989
2,5-dioxo-1-phenyl-3-pyrrolidinyl N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-ethoxyphenyl)imidothiocarbamate
CID 4664179
(2Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)imino]-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 655737
3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-N-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 661737
2,5-dioxo-3-pyrrolidinyl N-(1,3-benzodioxol-5-ylmethyl)-N'-phenylimidothiocarbamate
CID 2866440
1-(2-Fluorophenyl)-2,5-dioxo-3-pyrrolidinyl 2-[3-(1,3-benzodioxol-5-yl)-1-methylpropylidene]hydrazinecarbimidothioate
CID 9567203
2-((3-(3,4-dimethoxybenzyl)-4-oxo-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)thio)-N-phenylacetamide
CID 16802901
2-[2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135496476
2-((4-(benzo[d][1,3]dioxol-5-yl)-3-cyano-6-oxo-1,4,5,6-tetrahydropyridin-2-yl)thio)-N-(4-ethoxyphenyl)acetamide
CID 660056
2-[(3-Benzo[1,3]dioxol-5-yl-1-methyl-propylidene)-hydrazono]-4-oxo-[1,3]thiazinane-6-carboxylic acid (4-chloro-phenyl)-amide
CID 135511002
(2Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)imino]-4-oxo-1,3-thiazinane-6-carboxamide
CID 3766188
(2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-N-(2-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 135472721

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?
The IUPAC name of (2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide (CID 135498055) is (2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide is CCCOc1ccc(NC(=O)C2CC(=O)N/C(=N/N=C(\C)CCc3ccc4c(c3)OCO4)S2)cc1.
What is the InChIKey of (2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?
The InChIKey is HPVUBBCHWWXHQA-LQKURTRISA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-3-12-32-19-9-7-18(8-10-19)26-24(31)22-14-23(30)27-25(35-22)29-28-16(2)4-5-17-6-11-20-21(13-17)34-15-33-20/h6-11,13,22H,3-5,12,14-15H2,1-2H3,(H,26,31)(H,27,29,30)/b28-16+.
What are the key properties of (2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?
(2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide has a molecular weight of 496.59 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylidenehydrazinylidene]-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 135498055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).