5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylic acid

C21H14FNO4S — CID 5307699

IUPAC5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2=O
InChIInChI=1S/C21H14FNO4S/c22-16-7-3-1-5-14(16)12-23-17-11-13(21(25)26)9-10-19(17)28(27)18-8-4-2-6-15(18)20(23)24/h1-11H,12H2,(H,25,26)
InChIKeyPLLOPZCELZQFPM-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.85
Rot. Bonds3

About 5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylic acid

5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylic acid (PubChem CID 5307699) has the molecular formula C21H14FNO4S and a molecular weight of 395.41 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylic acid
PubChem CID5307699
Molecular FormulaC21H14FNO4S
Molecular Weight395.41 g/mol
Exact Mass395.06
IUPAC Name5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2=O
InChIInChI=1S/C21H14FNO4S/c22-16-7-3-1-5-14(16)12-23-17-11-13(21(25)26)9-10-19(17)28(27)18-8-4-2-6-15(18)20(23)24/h1-11H,12H2,(H,25,26)
InChIKeyPLLOPZCELZQFPM-UHFFFAOYSA-N
XLogP3.85
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 4083983
10-Ethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylic acid
CID 4083986
10-(2-Methylbenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylic acid
CID 4590670
10-(4-Fluorobenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylic acid
CID 4373362
10-Methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylic acid
CID 3459174
3-(Butanoylamino)-4-(4-methylphenyl)sulfonylbenzoic acid
CID 4590454
4-(4-Methylphenyl)sulfonyl-3-(propanoylamino)benzoic acid
CID 5085676
N-butyl-10-(4-fluorobenzyl)-N-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5,5-dioxide
CID 16008095
Methyl 10-[2-(ethyl-3-methylanilino)-2-oxoethyl]-11-oxo-10,11-dihydrodibenzo[B,F][1,4]thiazepine-8-carboxylate
CID 16028814
Ethyl 5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 4068244
11-Oxo-10,11-dihydrodibenzo[B,F][1,4]thiazepine-8-carboxylic acid
CID 23940697
Methyl 10-(4-fluorobenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylate
CID 4413974

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylic acid?
The IUPAC name of 5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylic acid (CID 5307699) is 5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylic acid.
What is the SMILES notation for 5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylic acid?
The canonical SMILES for 5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylic acid is O=C(O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2=O.
What is the InChIKey of 5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylic acid?
The InChIKey is PLLOPZCELZQFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FNO4S/c22-16-7-3-1-5-14(16)12-23-17-11-13(21(25)26)9-10-19(17)28(27)18-8-4-2-6-15(18)20(23)24/h1-11H,12H2,(H,25,26).
What are the key properties of 5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylic acid?
5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylic acid has a molecular weight of 395.41 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylic acid is sourced from PubChem (CID 5307699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).