6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxylic acid

C14H7ClFNO2S — CID 69296162

IUPAC6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)N=C(Cl)c1cc(F)ccc1S2
InChIInChI=1S/C14H7ClFNO2S/c15-13-9-6-8(16)2-4-11(9)20-12-3-1-7(14(18)19)5-10(12)17-13/h1-6H,(H,18,19)
InChIKeySVIOTEDAPNZYTE-UHFFFAOYSA-N
MW307.73 g/mol
LogP4.31
Rot. Bonds1

About 6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxylic acid

6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxylic acid (PubChem CID 69296162) has the molecular formula C14H7ClFNO2S and a molecular weight of 307.73 g/mol. Its IUPAC name is 6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxylic acid
PubChem CID69296162
Molecular FormulaC14H7ClFNO2S
Molecular Weight307.73 g/mol
Exact Mass306.99
IUPAC Name6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)N=C(Cl)c1cc(F)ccc1S2
InChIInChI=1S/C14H7ClFNO2S/c15-13-9-6-8(16)2-4-11(9)20-12-3-1-7(14(18)19)5-10(12)17-13/h1-6H,(H,18,19)
InChIKeySVIOTEDAPNZYTE-UHFFFAOYSA-N
XLogP4.31
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxylic acid?
The IUPAC name of 6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxylic acid (CID 69296162) is 6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxylic acid?
The canonical SMILES for 6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxylic acid is O=C(O)c1ccc2c(c1)N=C(Cl)c1cc(F)ccc1S2.
What is the InChIKey of 6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxylic acid?
The InChIKey is SVIOTEDAPNZYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClFNO2S/c15-13-9-6-8(16)2-4-11(9)20-12-3-1-7(14(18)19)5-10(12)17-13/h1-6H,(H,18,19).
What are the key properties of 6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxylic acid?
6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxylic acid has a molecular weight of 307.73 g/mol, XLogP of 4.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxylic acid is sourced from PubChem (CID 69296162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).