5-benzyl-1-chloro-8-nitrobenzo[b][1,4]benzothiazepin-6-one

C20H13ClN2O3S — CID 102491613

IUPAC5-benzyl-1-chloro-8-nitrobenzo[b][1,4]benzothiazepin-6-one
SMILESO=C1c2cc([N+](=O)[O-])ccc2Sc2c(Cl)cccc2N1Cc1ccccc1
InChIInChI=1S/C20H13ClN2O3S/c21-16-7-4-8-17-19(16)27-18-10-9-14(23(25)26)11-15(18)20(24)22(17)12-13-5-2-1-3-6-13/h1-11H,12H2
InChIKeyWVBZEXBQKGKMLE-UHFFFAOYSA-N
MW396.86 g/mol
LogP5.56
Rot. Bonds3

About 5-benzyl-1-chloro-8-nitrobenzo[b][1,4]benzothiazepin-6-one

5-benzyl-1-chloro-8-nitrobenzo[b][1,4]benzothiazepin-6-one (PubChem CID 102491613) has the molecular formula C20H13ClN2O3S and a molecular weight of 396.86 g/mol. Its IUPAC name is 5-benzyl-1-chloro-8-nitrobenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name5-benzyl-1-chloro-8-nitrobenzo[b][1,4]benzothiazepin-6-one
PubChem CID102491613
Molecular FormulaC20H13ClN2O3S
Molecular Weight396.86 g/mol
Exact Mass396.03
IUPAC Name5-benzyl-1-chloro-8-nitrobenzo[b][1,4]benzothiazepin-6-one
SMILESO=C1c2cc([N+](=O)[O-])ccc2Sc2c(Cl)cccc2N1Cc1ccccc1
InChIInChI=1S/C20H13ClN2O3S/c21-16-7-4-8-17-19(16)27-18-10-9-14(23(25)26)11-15(18)20(24)22(17)12-13-5-2-1-3-6-13/h1-11H,12H2
InChIKeyWVBZEXBQKGKMLE-UHFFFAOYSA-N
XLogP5.56
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.86
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-chloro-8-nitrobenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 5-benzyl-1-chloro-8-nitrobenzo[b][1,4]benzothiazepin-6-one (CID 102491613) is 5-benzyl-1-chloro-8-nitrobenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 5-benzyl-1-chloro-8-nitrobenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 5-benzyl-1-chloro-8-nitrobenzo[b][1,4]benzothiazepin-6-one is O=C1c2cc([N+](=O)[O-])ccc2Sc2c(Cl)cccc2N1Cc1ccccc1.
What is the InChIKey of 5-benzyl-1-chloro-8-nitrobenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is WVBZEXBQKGKMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O3S/c21-16-7-4-8-17-19(16)27-18-10-9-14(23(25)26)11-15(18)20(24)22(17)12-13-5-2-1-3-6-13/h1-11H,12H2.
What are the key properties of 5-benzyl-1-chloro-8-nitrobenzo[b][1,4]benzothiazepin-6-one?
5-benzyl-1-chloro-8-nitrobenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 396.86 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-chloro-8-nitrobenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 102491613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).