9-bromo-3-chloro-6-methyl-5,5-dioxo-11,11a-dihydro-4aH-benzo[c][2,1]benzothiazepin-11-ol

C14H13BrClNO3S — CID 123859519

IUPAC9-bromo-3-chloro-6-methyl-5,5-dioxo-11,11a-dihydro-4aH-benzo[c][2,1]benzothiazepin-11-ol
SMILESCN1c2ccc(Br)cc2C(O)C2C=CC(Cl)=CC2S1(=O)=O
InChIInChI=1S/C14H13BrClNO3S/c1-17-12-5-2-8(15)6-11(12)14(18)10-4-3-9(16)7-13(10)21(17,19)20/h2-7,10,13-14,18H,1H3
InChIKeyZGISNDGHERPWPY-UHFFFAOYSA-N
MW390.69 g/mol
LogP2.94
Rot. Bonds

About 9-bromo-3-chloro-6-methyl-5,5-dioxo-11,11a-dihydro-4aH-benzo[c][2,1]benzothiazepin-11-ol

9-bromo-3-chloro-6-methyl-5,5-dioxo-11,11a-dihydro-4aH-benzo[c][2,1]benzothiazepin-11-ol (PubChem CID 123859519) has the molecular formula C14H13BrClNO3S and a molecular weight of 390.69 g/mol. Its IUPAC name is 9-bromo-3-chloro-6-methyl-5,5-dioxo-11,11a-dihydro-4aH-benzo[c][2,1]benzothiazepin-11-ol.

Molecular Properties

Compound Name9-bromo-3-chloro-6-methyl-5,5-dioxo-11,11a-dihydro-4aH-benzo[c][2,1]benzothiazepin-11-ol
PubChem CID123859519
Molecular FormulaC14H13BrClNO3S
Molecular Weight390.69 g/mol
Exact Mass388.95
IUPAC Name9-bromo-3-chloro-6-methyl-5,5-dioxo-11,11a-dihydro-4aH-benzo[c][2,1]benzothiazepin-11-ol
SMILESCN1c2ccc(Br)cc2C(O)C2C=CC(Cl)=CC2S1(=O)=O
InChIInChI=1S/C14H13BrClNO3S/c1-17-12-5-2-8(15)6-11(12)14(18)10-4-3-9(16)7-13(10)21(17,19)20/h2-7,10,13-14,18H,1H3
InChIKeyZGISNDGHERPWPY-UHFFFAOYSA-N
XLogP2.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.69
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-3-chloro-6-methyl-5,5-dioxo-11,11a-dihydro-4aH-benzo[c][2,1]benzothiazepin-11-ol?
The IUPAC name of 9-bromo-3-chloro-6-methyl-5,5-dioxo-11,11a-dihydro-4aH-benzo[c][2,1]benzothiazepin-11-ol (CID 123859519) is 9-bromo-3-chloro-6-methyl-5,5-dioxo-11,11a-dihydro-4aH-benzo[c][2,1]benzothiazepin-11-ol.
What is the SMILES notation for 9-bromo-3-chloro-6-methyl-5,5-dioxo-11,11a-dihydro-4aH-benzo[c][2,1]benzothiazepin-11-ol?
The canonical SMILES for 9-bromo-3-chloro-6-methyl-5,5-dioxo-11,11a-dihydro-4aH-benzo[c][2,1]benzothiazepin-11-ol is CN1c2ccc(Br)cc2C(O)C2C=CC(Cl)=CC2S1(=O)=O.
What is the InChIKey of 9-bromo-3-chloro-6-methyl-5,5-dioxo-11,11a-dihydro-4aH-benzo[c][2,1]benzothiazepin-11-ol?
The InChIKey is ZGISNDGHERPWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO3S/c1-17-12-5-2-8(15)6-11(12)14(18)10-4-3-9(16)7-13(10)21(17,19)20/h2-7,10,13-14,18H,1H3.
What are the key properties of 9-bromo-3-chloro-6-methyl-5,5-dioxo-11,11a-dihydro-4aH-benzo[c][2,1]benzothiazepin-11-ol?
9-bromo-3-chloro-6-methyl-5,5-dioxo-11,11a-dihydro-4aH-benzo[c][2,1]benzothiazepin-11-ol has a molecular weight of 390.69 g/mol, XLogP of 2.94, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-3-chloro-6-methyl-5,5-dioxo-11,11a-dihydro-4aH-benzo[c][2,1]benzothiazepin-11-ol is sourced from PubChem (CID 123859519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).