3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dioxo-6H-[1,4]benzoxathiepino[2,3-c]pyridine-9-carboxylic acid

C27H21ClN2O7S — CID 134215048

About 3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dioxo-6H-[1,4]benzoxathiepino[2,3-c]pyridine-9-carboxylic acid

3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dioxo-6H-[1,4]benzoxathiepino[2,3-c]pyridine-9-carboxylic acid (PubChem CID 134215048) has the molecular formula C27H21ClN2O7S and a molecular weight of 552.99 g/mol. Its IUPAC name is 3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dioxo-6H-[1,4]benzoxathiepino[2,3-c]pyridine-9-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dioxo-6H-[1,4]benzoxathiepino[2,3-c]pyridine-9-carboxylic acid
• PubChem CID: 134215048
• Molecular Formula: C27H21ClN2O7S
• Molecular Weight: 552.99 g/mol
• Exact Mass: 552.08
• IUPAC Name: 3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dioxo-6H-[1,4]benzoxathiepino[2,3-c]pyridine-9-carboxylic acid
• SMILES: Cc1cccc(Cl)c1-c1noc(C2CC2)c1COc1cc2c(cn1)Oc1cc(C(=O)O)ccc1CS2(=O)=O
• InChI: InChI=1S/C27H21ClN2O7S/c1-14-3-2-4-19(28)24(14)25-18(26(37-30-25)15-5-6-15)12-35-23-10-22-21(11-29-23)36-20-9-16(27(31)32)7-8-17(20)13-38(22,33)34/h2-4,7-11,15H,5-6,12-13H2,1H3,(H,31,32)
• InChIKey: DRXPMZLFJMJXFA-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 128.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.99
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dioxo-6H-[1,4]benzoxathiepino[2,3-c]pyridine-9-carboxylic acid?

The IUPAC name of 3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dioxo-6H-[1,4]benzoxathiepino[2,3-c]pyridine-9-carboxylic acid (CID 134215048) is 3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dioxo-6H-[1,4]benzoxathiepino[2,3-c]pyridine-9-carboxylic acid.

What is the SMILES notation for 3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dioxo-6H-[1,4]benzoxathiepino[2,3-c]pyridine-9-carboxylic acid?

The canonical SMILES for 3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dioxo-6H-[1,4]benzoxathiepino[2,3-c]pyridine-9-carboxylic acid is Cc1cccc(Cl)c1-c1noc(C2CC2)c1COc1cc2c(cn1)Oc1cc(C(=O)O)ccc1CS2(=O)=O.

What is the InChIKey of 3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dioxo-6H-[1,4]benzoxathiepino[2,3-c]pyridine-9-carboxylic acid?

The InChIKey is DRXPMZLFJMJXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O7S/c1-14-3-2-4-19(28)24(14)25-18(26(37-30-25)15-5-6-15)12-35-23-10-22-21(11-29-23)36-20-9-16(27(31)32)7-8-17(20)13-38(22,33)34/h2-4,7-11,15H,5-6,12-13H2,1H3,(H,31,32).

What are the key properties of 3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dioxo-6H-[1,4]benzoxathiepino[2,3-c]pyridine-9-carboxylic acid?

3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dioxo-6H-[1,4]benzoxathiepino[2,3-c]pyridine-9-carboxylic acid has a molecular weight of 552.99 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dioxo-6H-[1,4]benzoxathiepino[2,3-c]pyridine-9-carboxylic acid is sourced from PubChem (CID 134215048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).