5-methyl-3-nitrobenzo[b][1,4]benzothiazepin-6-one

C14H10N2O3S — CID 23658673

IUPAC5-methyl-3-nitrobenzo[b][1,4]benzothiazepin-6-one
SMILESCN1C(=O)c2ccccc2Sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H10N2O3S/c1-15-11-8-9(16(18)19)6-7-13(11)20-12-5-3-2-4-10(12)14(15)17/h2-8H,1H3
InChIKeySWGFFMFGPMJUPG-UHFFFAOYSA-N
MW286.31 g/mol
LogP3.34
Rot. Bonds1

About 5-methyl-3-nitrobenzo[b][1,4]benzothiazepin-6-one

5-methyl-3-nitrobenzo[b][1,4]benzothiazepin-6-one (PubChem CID 23658673) has the molecular formula C14H10N2O3S and a molecular weight of 286.31 g/mol. Its IUPAC name is 5-methyl-3-nitrobenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name5-methyl-3-nitrobenzo[b][1,4]benzothiazepin-6-one
PubChem CID23658673
Molecular FormulaC14H10N2O3S
Molecular Weight286.31 g/mol
Exact Mass286.04
IUPAC Name5-methyl-3-nitrobenzo[b][1,4]benzothiazepin-6-one
SMILESCN1C(=O)c2ccccc2Sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H10N2O3S/c1-15-11-8-9(16(18)19)6-7-13(11)20-12-5-3-2-4-10(12)14(15)17/h2-8H,1H3
InChIKeySWGFFMFGPMJUPG-UHFFFAOYSA-N
XLogP3.34
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 53.34
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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Related Compounds

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5-nitro-2-thia-10,13-diazatricyclo[13.4.0.03,8]nonadeca-1(19),3(8),4,6,15,17-hexaene-9,14-dione
CID 66557023
(3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-6-nitro-2-benzofuran-1-one
CID 134124913
2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione
CID 677455
4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide
CID 22511563
5-methyl-16-nitro-13-thia-2-aza-5-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),5,7,9,11,15,17-heptaene
CID 170913265
2-[3-[7-nitro-2-(trifluoromethyl)phenothiazin-10-yl]propyl]isoindole-1,3-dione
CID 90226786
2-(2-iodo-5-nitrophenyl)isoindole-1,3-dione
CID 168516776
2-(2-hydroxy-5-nitrophenyl)isoindole-1,3-dione
CID 132965088
N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-2-(4-nitrophenyl)acetamide
CID 53095073
1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(1-phenylethyl)urea
CID 4050279

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-nitrobenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 5-methyl-3-nitrobenzo[b][1,4]benzothiazepin-6-one (CID 23658673) is 5-methyl-3-nitrobenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 5-methyl-3-nitrobenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 5-methyl-3-nitrobenzo[b][1,4]benzothiazepin-6-one is CN1C(=O)c2ccccc2Sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 5-methyl-3-nitrobenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is SWGFFMFGPMJUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3S/c1-15-11-8-9(16(18)19)6-7-13(11)20-12-5-3-2-4-10(12)14(15)17/h2-8H,1H3.
What are the key properties of 5-methyl-3-nitrobenzo[b][1,4]benzothiazepin-6-one?
5-methyl-3-nitrobenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 286.31 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-nitrobenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 23658673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).