3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5,11-trioxo-6H-benzo[c][1]benzothiepine-9-carboxylic acid

C29H22ClNO7S — CID 134215049

IUPAC3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5,11-trioxo-6H-benzo[c][1]benzothiepine-9-carboxylic acid
SMILESCc1cccc(Cl)c1-c1noc(C2CC2)c1COc1ccc2c(c1)S(=O)(=O)Cc1ccc(C(=O)O)cc1C2=O
InChIInChI=1S/C29H22ClNO7S/c1-15-3-2-4-23(30)25(15)26-22(28(38-31-26)16-5-6-16)13-37-19-9-10-20-24(12-19)39(35,36)14-18-8-7-17(29(33)34)11-21(18)27(20)32/h2-4,7-12,16H,5-6,13-14H2,1H3,(H,33,34)
InChIKeyZVLPLAGEJMRZEQ-UHFFFAOYSA-N
MW564.02 g/mol
LogP5.98
Rot. Bonds6

About 3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5,11-trioxo-6H-benzo[c][1]benzothiepine-9-carboxylic acid

3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5,11-trioxo-6H-benzo[c][1]benzothiepine-9-carboxylic acid (PubChem CID 134215049) has the molecular formula C29H22ClNO7S and a molecular weight of 564.02 g/mol. Its IUPAC name is 3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5,11-trioxo-6H-benzo[c][1]benzothiepine-9-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5,11-trioxo-6H-benzo[c][1]benzothiepine-9-carboxylic acid
PubChem CID134215049
Molecular FormulaC29H22ClNO7S
Molecular Weight564.02 g/mol
Exact Mass563.08
IUPAC Name3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5,11-trioxo-6H-benzo[c][1]benzothiepine-9-carboxylic acid
SMILESCc1cccc(Cl)c1-c1noc(C2CC2)c1COc1ccc2c(c1)S(=O)(=O)Cc1ccc(C(=O)O)cc1C2=O
InChIInChI=1S/C29H22ClNO7S/c1-15-3-2-4-23(30)25(15)26-22(28(38-31-26)16-5-6-16)13-37-19-9-10-20-24(12-19)39(35,36)14-18-8-7-17(29(33)34)11-21(18)27(20)32/h2-4,7-12,16H,5-6,13-14H2,1H3,(H,33,34)
InChIKeyZVLPLAGEJMRZEQ-UHFFFAOYSA-N
XLogP5.98
TPSA123.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.02
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5,11-trioxo-6H-benzo[c][1]benzothiepine-9-carboxylic acid with MolForge

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Related Compounds

2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydrobenzo[b][1]benzoxepine-9-carboxylic acid
CID 134215033
8-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-10,10-dioxophenoxathiine-3-carboxylic acid
CID 134215065
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
6-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-14-carbaldehyde
CID 145135606
6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 175734338
4-[(2S)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 171744983
3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-4-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid
CID 134218284
3-[[5-(2-chloro-6-methylphenyl)-3-cyclopropyltriazol-4-yl]methoxy]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid
CID 134215062
3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-methylbenzoic acid
CID 135358886
ethyl 2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 130319438
6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid
CID 24752299
1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-(2-methylphenyl)cyclobutan-1-ol
CID 90323924

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5,11-trioxo-6H-benzo[c][1]benzothiepine-9-carboxylic acid?
The IUPAC name of 3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5,11-trioxo-6H-benzo[c][1]benzothiepine-9-carboxylic acid (CID 134215049) is 3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5,11-trioxo-6H-benzo[c][1]benzothiepine-9-carboxylic acid.
What is the SMILES notation for 3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5,11-trioxo-6H-benzo[c][1]benzothiepine-9-carboxylic acid?
The canonical SMILES for 3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5,11-trioxo-6H-benzo[c][1]benzothiepine-9-carboxylic acid is Cc1cccc(Cl)c1-c1noc(C2CC2)c1COc1ccc2c(c1)S(=O)(=O)Cc1ccc(C(=O)O)cc1C2=O.
What is the InChIKey of 3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5,11-trioxo-6H-benzo[c][1]benzothiepine-9-carboxylic acid?
The InChIKey is ZVLPLAGEJMRZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClNO7S/c1-15-3-2-4-23(30)25(15)26-22(28(38-31-26)16-5-6-16)13-37-19-9-10-20-24(12-19)39(35,36)14-18-8-7-17(29(33)34)11-21(18)27(20)32/h2-4,7-12,16H,5-6,13-14H2,1H3,(H,33,34).
What are the key properties of 3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5,11-trioxo-6H-benzo[c][1]benzothiepine-9-carboxylic acid?
3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5,11-trioxo-6H-benzo[c][1]benzothiepine-9-carboxylic acid has a molecular weight of 564.02 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]-5,5,11-trioxo-6H-benzo[c][1]benzothiepine-9-carboxylic acid is sourced from PubChem (CID 134215049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).