3-chloro-2-fluoro-6-methyl-5-oxo-11H-benzo[c][1,2]benzothiazepin-11-ol

C14H11ClFNO2S — CID 163239945

IUPAC3-chloro-2-fluoro-6-methyl-5-oxo-11H-benzo[c][1,2]benzothiazepin-11-ol
SMILESCN1c2ccccc2C(O)c2cc(F)c(Cl)cc2S1=O
InChIInChI=1S/C14H11ClFNO2S/c1-17-12-5-3-2-4-8(12)14(18)9-6-11(16)10(15)7-13(9)20(17)19/h2-7,14,18H,1H3
InChIKeyGUYYFNZSPUVUEI-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.03
Rot. Bonds

About 3-chloro-2-fluoro-6-methyl-5-oxo-11H-benzo[c][1,2]benzothiazepin-11-ol

3-chloro-2-fluoro-6-methyl-5-oxo-11H-benzo[c][1,2]benzothiazepin-11-ol (PubChem CID 163239945) has the molecular formula C14H11ClFNO2S and a molecular weight of 311.77 g/mol. Its IUPAC name is 3-chloro-2-fluoro-6-methyl-5-oxo-11H-benzo[c][1,2]benzothiazepin-11-ol.

Molecular Properties

Compound Name3-chloro-2-fluoro-6-methyl-5-oxo-11H-benzo[c][1,2]benzothiazepin-11-ol
PubChem CID163239945
Molecular FormulaC14H11ClFNO2S
Molecular Weight311.77 g/mol
Exact Mass311.02
IUPAC Name3-chloro-2-fluoro-6-methyl-5-oxo-11H-benzo[c][1,2]benzothiazepin-11-ol
SMILESCN1c2ccccc2C(O)c2cc(F)c(Cl)cc2S1=O
InChIInChI=1S/C14H11ClFNO2S/c1-17-12-5-3-2-4-8(12)14(18)9-6-11(16)10(15)7-13(9)20(17)19/h2-7,14,18H,1H3
InChIKeyGUYYFNZSPUVUEI-UHFFFAOYSA-N
XLogP3.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-6-methyl-5-oxo-11H-benzo[c][1,2]benzothiazepin-11-ol?
The IUPAC name of 3-chloro-2-fluoro-6-methyl-5-oxo-11H-benzo[c][1,2]benzothiazepin-11-ol (CID 163239945) is 3-chloro-2-fluoro-6-methyl-5-oxo-11H-benzo[c][1,2]benzothiazepin-11-ol.
What is the SMILES notation for 3-chloro-2-fluoro-6-methyl-5-oxo-11H-benzo[c][1,2]benzothiazepin-11-ol?
The canonical SMILES for 3-chloro-2-fluoro-6-methyl-5-oxo-11H-benzo[c][1,2]benzothiazepin-11-ol is CN1c2ccccc2C(O)c2cc(F)c(Cl)cc2S1=O.
What is the InChIKey of 3-chloro-2-fluoro-6-methyl-5-oxo-11H-benzo[c][1,2]benzothiazepin-11-ol?
The InChIKey is GUYYFNZSPUVUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO2S/c1-17-12-5-3-2-4-8(12)14(18)9-6-11(16)10(15)7-13(9)20(17)19/h2-7,14,18H,1H3.
What are the key properties of 3-chloro-2-fluoro-6-methyl-5-oxo-11H-benzo[c][1,2]benzothiazepin-11-ol?
3-chloro-2-fluoro-6-methyl-5-oxo-11H-benzo[c][1,2]benzothiazepin-11-ol has a molecular weight of 311.77 g/mol, XLogP of 3.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-6-methyl-5-oxo-11H-benzo[c][1,2]benzothiazepin-11-ol is sourced from PubChem (CID 163239945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).