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

C14H14Cl2N2O2S — CID 18434016

IUPAC3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;hydrochloride
SMILESCN1c2ccccc2C(N)c2ccc(Cl)cc2S1(=O)=O.Cl
InChIInChI=1S/C14H13ClN2O2S.ClH/c1-17-12-5-3-2-4-10(12)14(16)11-7-6-9(15)8-13(11)20(17,18)19;/h2-8,14H,16H2,1H3;1H
InChIKeyPLJSQMOJEPQCNT-UHFFFAOYSA-N
MW345.25 g/mol
LogP2.95
Rot. Bonds

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

3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;hydrochloride (PubChem CID 18434016) has the molecular formula C14H14Cl2N2O2S and a molecular weight of 345.25 g/mol. Its IUPAC name is 3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;hydrochloride.

Molecular Properties

Compound Name3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;hydrochloride
PubChem CID18434016
Molecular FormulaC14H14Cl2N2O2S
Molecular Weight345.25 g/mol
Exact Mass344.02
IUPAC Name3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;hydrochloride
SMILESCN1c2ccccc2C(N)c2ccc(Cl)cc2S1(=O)=O.Cl
InChIInChI=1S/C14H13ClN2O2S.ClH/c1-17-12-5-3-2-4-10(12)14(16)11-7-6-9(15)8-13(11)20(17,18)19;/h2-8,14H,16H2,1H3;1H
InChIKeyPLJSQMOJEPQCNT-UHFFFAOYSA-N
XLogP2.95
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 52.95
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-amine;hydrochloride?
The IUPAC name of 3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;hydrochloride (CID 18434016) is 3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;hydrochloride.
What is the SMILES notation for 3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;hydrochloride?
The canonical SMILES for 3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;hydrochloride is CN1c2ccccc2C(N)c2ccc(Cl)cc2S1(=O)=O.Cl.
What is the InChIKey of 3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;hydrochloride?
The InChIKey is PLJSQMOJEPQCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S.ClH/c1-17-12-5-3-2-4-10(12)14(16)11-7-6-9(15)8-13(11)20(17,18)19;/h2-8,14H,16H2,1H3;1H.
What are the key properties of 3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;hydrochloride?
3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;hydrochloride has a molecular weight of 345.25 g/mol, XLogP of 2.95, 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-amine;hydrochloride is sourced from PubChem (CID 18434016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).