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

C27H24FN3O5S — CID 3819441

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)-2-(2-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCOc1ccc(NC(=O)C2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccccc3F)S2)cc1
InChIInChI=1S/C27H24FN3O5S/c1-2-34-19-10-8-18(9-11-19)29-26(33)24-14-25(32)31(15-17-7-12-22-23(13-17)36-16-35-22)27(37-24)30-21-6-4-3-5-20(21)28/h3-13,24H,2,14-16H2,1H3,(H,29,33)/b30-27-
InChIKeyPXNGSJPRHWLQGJ-IKPAITLHSA-N
MW521.57 g/mol
LogP5.11
Rot. Bonds7

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

3-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)-2-(2-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 3819441) has the molecular formula C27H24FN3O5S and a molecular weight of 521.57 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)-2-(2-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)-2-(2-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID3819441
Molecular FormulaC27H24FN3O5S
Molecular Weight521.57 g/mol
Exact Mass521.14
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)-2-(2-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCOc1ccc(NC(=O)C2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccccc3F)S2)cc1
InChIInChI=1S/C27H24FN3O5S/c1-2-34-19-10-8-18(9-11-19)29-26(33)24-14-25(32)31(15-17-7-12-22-23(13-17)36-16-35-22)27(37-24)30-21-6-4-3-5-20(21)28/h3-13,24H,2,14-16H2,1H3,(H,29,33)/b30-27-
InChIKeyPXNGSJPRHWLQGJ-IKPAITLHSA-N
XLogP5.11
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)-2-(2-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)-2-(2-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (CID 3819441) is 3-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)-2-(2-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)-2-(2-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)-2-(2-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is CCOc1ccc(NC(=O)C2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccccc3F)S2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)-2-(2-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is PXNGSJPRHWLQGJ-IKPAITLHSA-N. The full InChI is InChI=1S/C27H24FN3O5S/c1-2-34-19-10-8-18(9-11-19)29-26(33)24-14-25(32)31(15-17-7-12-22-23(13-17)36-16-35-22)27(37-24)30-21-6-4-3-5-20(21)28/h3-13,24H,2,14-16H2,1H3,(H,29,33)/b30-27-.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)-2-(2-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
3-(1,3-benzodioxol-5-ylmethyl)-N-(4-ethoxyphenyl)-2-(2-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 521.57 g/mol, XLogP of 5.11, 7 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)-N-(4-ethoxyphenyl)-2-(2-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3819441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).