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

C14H12ClNO3S — CID 118374529

IUPAC2-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol
SMILESCN1c2ccccc2C(O)c2cc(Cl)ccc2S1(=O)=O
InChIInChI=1S/C14H12ClNO3S/c1-16-12-5-3-2-4-10(12)14(17)11-8-9(15)6-7-13(11)20(16,18)19/h2-8,14,17H,1H3
InChIKeyDAKDOCPAYNNYPP-UHFFFAOYSA-N
MW309.77 g/mol
LogP2.56
Rot. Bonds

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

2-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol (PubChem CID 118374529) has the molecular formula C14H12ClNO3S and a molecular weight of 309.77 g/mol. Its IUPAC name is 2-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol.

Molecular Properties

Compound Name2-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol
PubChem CID118374529
Molecular FormulaC14H12ClNO3S
Molecular Weight309.77 g/mol
Exact Mass309.02
IUPAC Name2-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol
SMILESCN1c2ccccc2C(O)c2cc(Cl)ccc2S1(=O)=O
InChIInChI=1S/C14H12ClNO3S/c1-16-12-5-3-2-4-10(12)14(17)11-8-9(15)6-7-13(11)20(16,18)19/h2-8,14,17H,1H3
InChIKeyDAKDOCPAYNNYPP-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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Related Compounds

CID 23661672
CID 23661672
CID 44432753
CID 44432753
CID 44432780
CID 44432780
CID 44432782
CID 44432782
CID 44432784
CID 44432784
CID 44432785
CID 44432785
CID 44432787
CID 44432787
CID 44432796
CID 44432796
CID 44432797
CID 44432797
CID 44432799
CID 44432799
CID 44432801
CID 44432801
CID 44432808
CID 44432808

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol?
The IUPAC name of 2-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol (CID 118374529) is 2-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol.
What is the SMILES notation for 2-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol?
The canonical SMILES for 2-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol is CN1c2ccccc2C(O)c2cc(Cl)ccc2S1(=O)=O.
What is the InChIKey of 2-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol?
The InChIKey is DAKDOCPAYNNYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3S/c1-16-12-5-3-2-4-10(12)14(17)11-8-9(15)6-7-13(11)20(16,18)19/h2-8,14,17H,1H3.
What are the key properties of 2-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol?
2-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 2-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol is sourced from PubChem (CID 118374529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).