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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[[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
SMILESCc1cccc(Cl)c1-c1noc(C2CC2)c1COc1cc2c(cn1)Oc1cc(C(=O)O)ccc1CS2(=O)=O
InChIInChI=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)
InChIKeyDRXPMZLFJMJXFA-UHFFFAOYSA-N
MW552.99 g/mol
LogP5.93
Rot. Bonds6

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 Name3-[[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 CID134215048
Molecular FormulaC27H21ClN2O7S
Molecular Weight552.99 g/mol
Exact Mass552.08
IUPAC Name3-[[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
SMILESCc1cccc(Cl)c1-c1noc(C2CC2)c1COc1cc2c(cn1)Oc1cc(C(=O)O)ccc1CS2(=O)=O
InChIInChI=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)
InChIKeyDRXPMZLFJMJXFA-UHFFFAOYSA-N
XLogP5.93
TPSA128.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.99
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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).

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