4-[[2-(4-ethoxycarbonylphenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazinane-6-carbonyl]amino]benzoic acid

C26H23N3O6S2 — CID 5133261

IUPAC4-[[2-(4-ethoxycarbonylphenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESCCOC(=O)c1ccc(/N=C2\SC(C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2Cc2cccs2)cc1
InChIInChI=1S/C26H23N3O6S2/c1-2-35-25(34)17-7-11-19(12-8-17)28-26-29(15-20-4-3-13-36-20)22(30)14-21(37-26)23(31)27-18-9-5-16(6-10-18)24(32)33/h3-13,21H,2,14-15H2,1H3,(H,27,31)(H,32,33)/b28-26-
InChIKeyYMTNDPVSYYWLEA-SGEDCAFJSA-N
MW537.62 g/mol
LogP4.78
Rot. Bonds8

About 4-[[2-(4-ethoxycarbonylphenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazinane-6-carbonyl]amino]benzoic acid

4-[[2-(4-ethoxycarbonylphenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazinane-6-carbonyl]amino]benzoic acid (PubChem CID 5133261) has the molecular formula C26H23N3O6S2 and a molecular weight of 537.62 g/mol. Its IUPAC name is 4-[[2-(4-ethoxycarbonylphenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazinane-6-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-ethoxycarbonylphenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazinane-6-carbonyl]amino]benzoic acid
PubChem CID5133261
Molecular FormulaC26H23N3O6S2
Molecular Weight537.62 g/mol
Exact Mass537.10
IUPAC Name4-[[2-(4-ethoxycarbonylphenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESCCOC(=O)c1ccc(/N=C2\SC(C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2Cc2cccs2)cc1
InChIInChI=1S/C26H23N3O6S2/c1-2-35-25(34)17-7-11-19(12-8-17)28-26-29(15-20-4-3-13-36-20)22(30)14-21(37-26)23(31)27-18-9-5-16(6-10-18)24(32)33/h3-13,21H,2,14-15H2,1H3,(H,27,31)(H,32,33)/b28-26-
InChIKeyYMTNDPVSYYWLEA-SGEDCAFJSA-N
XLogP4.78
TPSA125.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 4-[[2-(4-ethoxycarbonylphenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(4-ethoxycarbonylphenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazinane-6-carbonyl]amino]benzoic acid (CID 5133261) is 4-[[2-(4-ethoxycarbonylphenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazinane-6-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(4-ethoxycarbonylphenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(4-ethoxycarbonylphenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazinane-6-carbonyl]amino]benzoic acid is CCOC(=O)c1ccc(/N=C2\SC(C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2Cc2cccs2)cc1.
What is the InChIKey of 4-[[2-(4-ethoxycarbonylphenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The InChIKey is YMTNDPVSYYWLEA-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H23N3O6S2/c1-2-35-25(34)17-7-11-19(12-8-17)28-26-29(15-20-4-3-13-36-20)22(30)14-21(37-26)23(31)27-18-9-5-16(6-10-18)24(32)33/h3-13,21H,2,14-15H2,1H3,(H,27,31)(H,32,33)/b28-26-.
What are the key properties of 4-[[2-(4-ethoxycarbonylphenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
4-[[2-(4-ethoxycarbonylphenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazinane-6-carbonyl]amino]benzoic acid has a molecular weight of 537.62 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-ethoxycarbonylphenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazinane-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 5133261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).