methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazine-6-carboxylate

C20H16N2O5S — CID 5309819

IUPACmethyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazine-6-carboxylate
SMILESCOC(=O)c1cc(=O)n(Cc2ccc3c(c2)OCO3)/c(=N/c2ccccc2)s1
InChIInChI=1S/C20H16N2O5S/c1-25-19(24)17-10-18(23)22(20(28-17)21-14-5-3-2-4-6-14)11-13-7-8-15-16(9-13)27-12-26-15/h2-10H,11-12H2,1H3/b21-20-
InChIKeyOSHFXNMYWNMAMI-MRCUWXFGSA-N
MW396.42 g/mol
LogP2.71
Rot. Bonds4

About methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazine-6-carboxylate

methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazine-6-carboxylate (PubChem CID 5309819) has the molecular formula C20H16N2O5S and a molecular weight of 396.42 g/mol. Its IUPAC name is methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazine-6-carboxylate
PubChem CID5309819
Molecular FormulaC20H16N2O5S
Molecular Weight396.42 g/mol
Exact Mass396.08
IUPAC Namemethyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazine-6-carboxylate
SMILESCOC(=O)c1cc(=O)n(Cc2ccc3c(c2)OCO3)/c(=N/c2ccccc2)s1
InChIInChI=1S/C20H16N2O5S/c1-25-19(24)17-10-18(23)22(20(28-17)21-14-5-3-2-4-6-14)11-13-7-8-15-16(9-13)27-12-26-15/h2-10H,11-12H2,1H3/b21-20-
InChIKeyOSHFXNMYWNMAMI-MRCUWXFGSA-N
XLogP2.71
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]acetamide
CID 135509360
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetamide
CID 135402517
3-(1,3-benzodioxol-5-yl)-N-ethyl-N-phenylacrylamide
CID 884886
(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
(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
methyl (2Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-{[4-(ethoxycarbonyl)phenyl]imino}-4-oxo-3,4-dihydro-2H-1,3-thiazine-6-carboxylate
CID 1518388
methyl (2Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-fluorophenyl)imino]-4-oxo-3,4-dihydro-2H-1,3-thiazine-6-carboxylate
CID 1518975
methyl (2Z)-2-[(3-chloro-4-fluorophenyl)imino]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3,4-dihydro-2H-1,3-thiazine-6-carboxylate
CID 1518979
N-(1,3-benzodioxol-5-ylmethyl)-2-{[3-(3-ethoxypropyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetamide
CID 2120573
N-(1,3-Benzodioxol-5-ylmethyl)-2-[(1-ethyl-2-oxo-1,2-dihydro-4-quinolinyl)sulfanyl]acetamide
CID 3241624

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazine-6-carboxylate?
The IUPAC name of methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazine-6-carboxylate (CID 5309819) is methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazine-6-carboxylate.
What is the SMILES notation for methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazine-6-carboxylate?
The canonical SMILES for methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazine-6-carboxylate is COC(=O)c1cc(=O)n(Cc2ccc3c(c2)OCO3)/c(=N/c2ccccc2)s1.
What is the InChIKey of methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazine-6-carboxylate?
The InChIKey is OSHFXNMYWNMAMI-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H16N2O5S/c1-25-19(24)17-10-18(23)22(20(28-17)21-14-5-3-2-4-6-14)11-13-7-8-15-16(9-13)27-12-26-15/h2-10H,11-12H2,1H3/b21-20-.
What are the key properties of methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazine-6-carboxylate?
methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazine-6-carboxylate has a molecular weight of 396.42 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazine-6-carboxylate is sourced from PubChem (CID 5309819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).