3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

C20H19N3O5S — CID 3766188

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCOc1ccc(/N=C2\SC(C(N)=O)CC(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H19N3O5S/c1-26-14-5-3-13(4-6-14)22-20-23(18(24)9-17(29-20)19(21)25)10-12-2-7-15-16(8-12)28-11-27-15/h2-8,17H,9-11H2,1H3,(H2,21,25)/b22-20-
InChIKeyTWXQTDCSGUPYIW-XDOYNYLZSA-N
MW413.46 g/mol
LogP2.43
Rot. Bonds5

About 3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 3766188) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID3766188
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCOc1ccc(/N=C2\SC(C(N)=O)CC(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H19N3O5S/c1-26-14-5-3-13(4-6-14)22-20-23(18(24)9-17(29-20)19(21)25)10-12-2-7-15-16(8-12)28-11-27-15/h2-8,17H,9-11H2,1H3,(H2,21,25)/b22-20-
InChIKeyTWXQTDCSGUPYIW-XDOYNYLZSA-N
XLogP2.43
TPSA103.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]acetamide
CID 135509360
(2Z)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-(phenylimino)-1,3-thiazinane-6-carboxamide
CID 3695704
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetamide
CID 135402517
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)-N-ethyl-2-[(4-fluorophenyl)imino]-4-oxo-1,3-thiazinane-6-carboxamide
CID 647932
(2Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)imino]-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 648556
2-Benzo[1,3]dioxol-5-yl-3-(4-methoxy-phenyl)-thiazolidin-4-one
CID 653068
(2Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)imino]-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 655737
(2Z)-3-benzyl-2-[(4-methoxyphenyl)imino]-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 661505
3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-N-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 661737
N-(1,3-benzodioxol-5-ylmethyl)-2-{[3-(3-ethoxypropyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetamide
CID 2120573

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (CID 3766188) is 3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is COc1ccc(/N=C2\SC(C(N)=O)CC(=O)N2Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is TWXQTDCSGUPYIW-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-26-14-5-3-13(4-6-14)22-20-23(18(24)9-17(29-20)19(21)25)10-12-2-7-15-16(8-12)28-11-27-15/h2-8,17H,9-11H2,1H3,(H2,21,25)/b22-20-.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 413.46 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3766188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).