methyl 5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate

C24H18N2O6S2 — CID 46285445

IUPACmethyl 5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(Cc1nc(-c3cccs3)oc1C)C(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C24H18N2O6S2/c1-14-17(25-22(32-14)19-7-5-11-33-19)13-26-18-12-15(24(28)31-2)9-10-21(18)34(29,30)20-8-4-3-6-16(20)23(26)27/h3-12H,13H2,1-2H3
InChIKeyGLWXWMUJQBXWQV-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.49
Rot. Bonds4

About methyl 5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate

methyl 5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate (PubChem CID 46285445) has the molecular formula C24H18N2O6S2 and a molecular weight of 494.55 g/mol. Its IUPAC name is methyl 5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate
PubChem CID46285445
Molecular FormulaC24H18N2O6S2
Molecular Weight494.55 g/mol
Exact Mass494.06
IUPAC Namemethyl 5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(Cc1nc(-c3cccs3)oc1C)C(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C24H18N2O6S2/c1-14-17(25-22(32-14)19-7-5-11-33-19)13-26-18-12-15(24(28)31-2)9-10-21(18)34(29,30)20-8-4-3-6-16(20)23(26)27/h3-12H,13H2,1-2H3
InChIKeyGLWXWMUJQBXWQV-UHFFFAOYSA-N
XLogP4.49
TPSA106.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The IUPAC name of methyl 5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate (CID 46285445) is methyl 5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate.
What is the SMILES notation for methyl 5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The canonical SMILES for methyl 5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate is COC(=O)c1ccc2c(c1)N(Cc1nc(-c3cccs3)oc1C)C(=O)c1ccccc1S2(=O)=O.
What is the InChIKey of methyl 5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The InChIKey is GLWXWMUJQBXWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O6S2/c1-14-17(25-22(32-14)19-7-5-11-33-19)13-26-18-12-15(24(28)31-2)9-10-21(18)34(29,30)20-8-4-3-6-16(20)23(26)27/h3-12H,13H2,1-2H3.
What are the key properties of methyl 5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate?
methyl 5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate has a molecular weight of 494.55 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate is sourced from PubChem (CID 46285445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).