3-[[(Z)-(4-butoxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile

C21H22N4O3S — CID 6120212

IUPAC3-[[(Z)-(4-butoxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile
SMILESCCCCOc1ccc(/C=N\N(CCC#N)C2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C21H22N4O3S/c1-2-3-15-28-18-11-9-17(10-12-18)16-23-25(14-6-13-22)21-19-7-4-5-8-20(19)29(26,27)24-21/h4-5,7-12,16H,2-3,6,14-15H2,1H3/b23-16-
InChIKeyQBBCLQFBBDEKGD-KQWNVCNZSA-N
MW410.50 g/mol
LogP3.56
Rot. Bonds8

About 3-[[(Z)-(4-butoxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile

3-[[(Z)-(4-butoxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile (PubChem CID 6120212) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 3-[[(Z)-(4-butoxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[(Z)-(4-butoxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile
PubChem CID6120212
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name3-[[(Z)-(4-butoxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile
SMILESCCCCOc1ccc(/C=N\N(CCC#N)C2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C21H22N4O3S/c1-2-3-15-28-18-11-9-17(10-12-18)16-23-25(14-6-13-22)21-19-7-4-5-8-20(19)29(26,27)24-21/h4-5,7-12,16H,2-3,6,14-15H2,1H3/b23-16-
InChIKeyQBBCLQFBBDEKGD-KQWNVCNZSA-N
XLogP3.56
TPSA95.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-nitrophenyl)methylideneamino]amino]propanenitrile
CID 21229809
N-[(4-methoxyphenyl)methylideneamino]-1,1-dioxo-N-(2-pyridin-4-ylethyl)-1,2-benzothiazol-3-amine
CID 4022350
3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(4-methoxyphenyl)methylideneamino]amino]-N,N-diethylpropanamide
CID 4619533
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(4-methoxyphenyl)methylideneamino]amino]ethyl 4-nitrobenzoate
CID 94849331
4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-ethylhydrazinylidene]methyl]-2-methoxyphenol
CID 137211792
N-methyl-1,1-dioxo-N-(pyridin-4-ylmethylideneamino)-1,2-benzothiazol-3-amine
CID 742063
2-[[(Z)-(3-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol
CID 6006075
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(2-methoxyphenyl)methylideneamino]amino]ethyl benzoate
CID 3686778
N-benzyl-N-[(4-butoxyphenyl)methylideneamino]aniline
CID 4188991
2-methoxy-4-[(E)-[(5-methoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-(2-methoxyethyl)hydrazinylidene]methyl]phenol
CID 137211770
N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(pyridin-3-ylmethylideneamino)amino]propanamide
CID 5074616
1-(2-cyanoethyl)-3-methyl-1-[(4-phenylmethoxyphenyl)methylideneamino]urea
CID 54555643

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-(4-butoxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile?
The IUPAC name of 3-[[(Z)-(4-butoxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile (CID 6120212) is 3-[[(Z)-(4-butoxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile.
What is the SMILES notation for 3-[[(Z)-(4-butoxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile?
The canonical SMILES for 3-[[(Z)-(4-butoxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile is CCCCOc1ccc(/C=N\N(CCC#N)C2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 3-[[(Z)-(4-butoxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile?
The InChIKey is QBBCLQFBBDEKGD-KQWNVCNZSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-2-3-15-28-18-11-9-17(10-12-18)16-23-25(14-6-13-22)21-19-7-4-5-8-20(19)29(26,27)24-21/h4-5,7-12,16H,2-3,6,14-15H2,1H3/b23-16-.
What are the key properties of 3-[[(Z)-(4-butoxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile?
3-[[(Z)-(4-butoxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile has a molecular weight of 410.50 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-(4-butoxyphenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanenitrile is sourced from PubChem (CID 6120212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).