2-[1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethylideneamino]-5-methylbenzonitrile

C19H19N3O2S — CID 86691394

IUPAC2-[1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethylideneamino]-5-methylbenzonitrile
SMILESC/C(=N\c1ccc(C)cc1C#N)N1CCS(=O)(=O)c2ccccc2C1
InChIInChI=1S/C19H19N3O2S/c1-14-7-8-18(17(11-14)12-20)21-15(2)22-9-10-25(23,24)19-6-4-3-5-16(19)13-22/h3-8,11H,9-10,13H2,1-2H3/b21-15+
InChIKeyRARUISKPEVJTTI-RCCKNPSSSA-N
MW353.45 g/mol
LogP3.21
Rot. Bonds1

About 2-[1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethylideneamino]-5-methylbenzonitrile

2-[1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethylideneamino]-5-methylbenzonitrile (PubChem CID 86691394) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 2-[1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethylideneamino]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethylideneamino]-5-methylbenzonitrile
PubChem CID86691394
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name2-[1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethylideneamino]-5-methylbenzonitrile
SMILESC/C(=N\c1ccc(C)cc1C#N)N1CCS(=O)(=O)c2ccccc2C1
InChIInChI=1S/C19H19N3O2S/c1-14-7-8-18(17(11-14)12-20)21-15(2)22-9-10-25(23,24)19-6-4-3-5-16(19)13-22/h3-8,11H,9-10,13H2,1-2H3/b21-15+
InChIKeyRARUISKPEVJTTI-RCCKNPSSSA-N
XLogP3.21
TPSA73.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethylideneamino]-5-methylbenzonitrile?
The IUPAC name of 2-[1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethylideneamino]-5-methylbenzonitrile (CID 86691394) is 2-[1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethylideneamino]-5-methylbenzonitrile.
What is the SMILES notation for 2-[1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethylideneamino]-5-methylbenzonitrile?
The canonical SMILES for 2-[1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethylideneamino]-5-methylbenzonitrile is C/C(=N\c1ccc(C)cc1C#N)N1CCS(=O)(=O)c2ccccc2C1.
What is the InChIKey of 2-[1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethylideneamino]-5-methylbenzonitrile?
The InChIKey is RARUISKPEVJTTI-RCCKNPSSSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-14-7-8-18(17(11-14)12-20)21-15(2)22-9-10-25(23,24)19-6-4-3-5-16(19)13-22/h3-8,11H,9-10,13H2,1-2H3/b21-15+.
What are the key properties of 2-[1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethylideneamino]-5-methylbenzonitrile?
2-[1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethylideneamino]-5-methylbenzonitrile has a molecular weight of 353.45 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethylideneamino]-5-methylbenzonitrile is sourced from PubChem (CID 86691394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).