5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid

C22H17NO3S — CID 4590670

IUPAC5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid
SMILESCc1ccccc1CN1C(=O)c2ccccc2Sc2ccc(C(=O)O)cc21
InChIInChI=1S/C22H17NO3S/c1-14-6-2-3-7-16(14)13-23-18-12-15(22(25)26)10-11-20(18)27-19-9-5-4-8-17(19)21(23)24/h2-12H,13H2,1H3,(H,25,26)
InChIKeyDWWBOECQXTXISA-UHFFFAOYSA-N
MW375.45 g/mol
LogP5.00
Rot. Bonds3

About 5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid

5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid (PubChem CID 4590670) has the molecular formula C22H17NO3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid
PubChem CID4590670
Molecular FormulaC22H17NO3S
Molecular Weight375.45 g/mol
Exact Mass375.09
IUPAC Name5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid
SMILESCc1ccccc1CN1C(=O)c2ccccc2Sc2ccc(C(=O)O)cc21
InChIInChI=1S/C22H17NO3S/c1-14-6-2-3-7-16(14)13-23-18-12-15(22(25)26)10-11-20(18)27-19-9-5-4-8-17(19)21(23)24/h2-12H,13H2,1H3,(H,25,26)
InChIKeyDWWBOECQXTXISA-UHFFFAOYSA-N
XLogP5.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.00
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
4-((4-Methylphenyl)thio)-3-((1-oxobutyl)amino)benzoic acid
CID 5085666
4-[(4-Methylphenyl)thio]-3-(propionylamino)benzoic acid
CID 5085669
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
10-(2-Methylbenzyl)-8-(1-pyrrolidinylcarbonyl)dibenzo[B,F][1,4]thiazepin-11(10H)-one
CID 3666829
5-[(2-Fluorophenyl)methyl]-6,11-dioxo-3-benzo[b][1,4]benzothiazepinecarboxylic acid
CID 5307699
4-(Phenylthio)-3-(propionylamino)benzoic acid
CID 6618929
Methyl 10-[2-(ethyl-3-methylanilino)-2-oxoethyl]-11-oxo-10,11-dihydrodibenzo[B,F][1,4]thiazepine-8-carboxylate
CID 16028814
4-Methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
CID 1474969
Ethyl 5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 4068244

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid?
The IUPAC name of 5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid (CID 4590670) is 5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid.
What is the SMILES notation for 5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid?
The canonical SMILES for 5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid is Cc1ccccc1CN1C(=O)c2ccccc2Sc2ccc(C(=O)O)cc21.
What is the InChIKey of 5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid?
The InChIKey is DWWBOECQXTXISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3S/c1-14-6-2-3-7-16(14)13-23-18-12-15(22(25)26)10-11-20(18)27-19-9-5-4-8-17(19)21(23)24/h2-12H,13H2,1H3,(H,25,26).
What are the key properties of 5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid?
5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid has a molecular weight of 375.45 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylic acid is sourced from PubChem (CID 4590670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).