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

C14H12ClNO3S — CID 14950939

IUPAC3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol
SMILESCN1c2ccccc2C(O)c2ccc(Cl)cc2S1(=O)=O
InChIInChI=1S/C14H12ClNO3S/c1-16-12-5-3-2-4-10(12)14(17)11-7-6-9(15)8-13(11)20(16,18)19/h2-8,14,17H,1H3
InChIKeyKBRSJPHSCOAFDR-UHFFFAOYSA-N
MW309.77 g/mol
LogP2.56
Rot. Bonds

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

3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol (PubChem CID 14950939) has the molecular formula C14H12ClNO3S and a molecular weight of 309.77 g/mol. Its IUPAC name is 3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol.

Molecular Properties

Compound Name3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol
PubChem CID14950939
Molecular FormulaC14H12ClNO3S
Molecular Weight309.77 g/mol
Exact Mass309.02
IUPAC Name3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol
SMILESCN1c2ccccc2C(O)c2ccc(Cl)cc2S1(=O)=O
InChIInChI=1S/C14H12ClNO3S/c1-16-12-5-3-2-4-10(12)14(17)11-7-6-9(15)8-13(11)20(16,18)19/h2-8,14,17H,1H3
InChIKeyKBRSJPHSCOAFDR-UHFFFAOYSA-N
XLogP2.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol?
The IUPAC name of 3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol (CID 14950939) is 3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol.
What is the SMILES notation for 3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol?
The canonical SMILES for 3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol is CN1c2ccccc2C(O)c2ccc(Cl)cc2S1(=O)=O.
What is the InChIKey of 3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol?
The InChIKey is KBRSJPHSCOAFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3S/c1-16-12-5-3-2-4-10(12)14(17)11-7-6-9(15)8-13(11)20(16,18)19/h2-8,14,17H,1H3.
What are the key properties of 3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol?
3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol has a molecular weight of 309.77 g/mol, XLogP of 2.56, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol is sourced from PubChem (CID 14950939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).