4-(4-fluoro-2-methylphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid

C18H16FNO2S — CID 12026693

IUPAC4-(4-fluoro-2-methylphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
SMILESCc1ccc2c(c1)SC(C(=O)O)CC(c1ccc(F)cc1C)=N2
InChIInChI=1S/C18H16FNO2S/c1-10-3-6-14-16(7-10)23-17(18(21)22)9-15(20-14)13-5-4-12(19)8-11(13)2/h3-8,17H,9H2,1-2H3,(H,21,22)
InChIKeyNKSQHJPPQVCEGP-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.51
Rot. Bonds2

About 4-(4-fluoro-2-methylphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid

4-(4-fluoro-2-methylphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid (PubChem CID 12026693) has the molecular formula C18H16FNO2S and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluoro-2-methylphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
PubChem CID12026693
Molecular FormulaC18H16FNO2S
Molecular Weight329.40 g/mol
Exact Mass329.09
IUPAC Name4-(4-fluoro-2-methylphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
SMILESCc1ccc2c(c1)SC(C(=O)O)CC(c1ccc(F)cc1C)=N2
InChIInChI=1S/C18H16FNO2S/c1-10-3-6-14-16(7-10)23-17(18(21)22)9-15(20-14)13-5-4-12(19)8-11(13)2/h3-8,17H,9H2,1-2H3,(H,21,22)
InChIKeyNKSQHJPPQVCEGP-UHFFFAOYSA-N
XLogP4.51
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
The IUPAC name of 4-(4-fluoro-2-methylphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid (CID 12026693) is 4-(4-fluoro-2-methylphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid.
What is the SMILES notation for 4-(4-fluoro-2-methylphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
The canonical SMILES for 4-(4-fluoro-2-methylphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid is Cc1ccc2c(c1)SC(C(=O)O)CC(c1ccc(F)cc1C)=N2.
What is the InChIKey of 4-(4-fluoro-2-methylphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
The InChIKey is NKSQHJPPQVCEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO2S/c1-10-3-6-14-16(7-10)23-17(18(21)22)9-15(20-14)13-5-4-12(19)8-11(13)2/h3-8,17H,9H2,1-2H3,(H,21,22).
What are the key properties of 4-(4-fluoro-2-methylphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid?
4-(4-fluoro-2-methylphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methylphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid is sourced from PubChem (CID 12026693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).