3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(2-methoxyphenyl)methylideneamino]amino]propanenitrile

C18H16N4O3S — CID 4275173

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(2-methoxyphenyl)methylideneamino]amino]propanenitrile
SMILESCOc1ccccc1C=NN(CCC#N)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H16N4O3S/c1-25-16-9-4-2-7-14(16)13-20-22(12-6-11-19)18-15-8-3-5-10-17(15)26(23,24)21-18/h2-5,7-10,13H,6,12H2,1H3
InChIKeyGQMUBSLAJBIERX-UHFFFAOYSA-N
MW368.42 g/mol
LogP2.39
Rot. Bonds5

About 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(2-methoxyphenyl)methylideneamino]amino]propanenitrile

3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(2-methoxyphenyl)methylideneamino]amino]propanenitrile (PubChem CID 4275173) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(2-methoxyphenyl)methylideneamino]amino]propanenitrile.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(2-methoxyphenyl)methylideneamino]amino]propanenitrile
PubChem CID4275173
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(2-methoxyphenyl)methylideneamino]amino]propanenitrile
SMILESCOc1ccccc1C=NN(CCC#N)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H16N4O3S/c1-25-16-9-4-2-7-14(16)13-20-22(12-6-11-19)18-15-8-3-5-10-17(15)26(23,24)21-18/h2-5,7-10,13H,6,12H2,1H3
InChIKeyGQMUBSLAJBIERX-UHFFFAOYSA-N
XLogP2.39
TPSA95.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(2-methoxyphenyl)methylideneamino]amino]propanenitrile?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(2-methoxyphenyl)methylideneamino]amino]propanenitrile (CID 4275173) is 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(2-methoxyphenyl)methylideneamino]amino]propanenitrile.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(2-methoxyphenyl)methylideneamino]amino]propanenitrile?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(2-methoxyphenyl)methylideneamino]amino]propanenitrile is COc1ccccc1C=NN(CCC#N)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(2-methoxyphenyl)methylideneamino]amino]propanenitrile?
The InChIKey is GQMUBSLAJBIERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-25-16-9-4-2-7-14(16)13-20-22(12-6-11-19)18-15-8-3-5-10-17(15)26(23,24)21-18/h2-5,7-10,13H,6,12H2,1H3.
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(2-methoxyphenyl)methylideneamino]amino]propanenitrile?
3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(2-methoxyphenyl)methylideneamino]amino]propanenitrile has a molecular weight of 368.42 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(2-methoxyphenyl)methylideneamino]amino]propanenitrile is sourced from PubChem (CID 4275173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).