2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(4-methoxyphenyl)methylideneamino]amino]ethyl 4-nitrobenzoate

C24H20N4O7S — CID 94849331

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(4-methoxyphenyl)methylideneamino]amino]ethyl 4-nitrobenzoate
SMILESCOc1ccc(/C=N\N(CCOC(=O)c2ccc([N+](=O)[O-])cc2)C2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C24H20N4O7S/c1-34-20-12-6-17(7-13-20)16-25-27(23-21-4-2-3-5-22(21)36(32,33)26-23)14-15-35-24(29)18-8-10-19(11-9-18)28(30)31/h2-13,16H,14-15H2,1H3/b25-16-
InChIKeyPYKPXKZIAGNMTR-XYGWBWBKSA-N
MW508.51 g/mol
LogP3.25
Rot. Bonds8

About 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(4-methoxyphenyl)methylideneamino]amino]ethyl 4-nitrobenzoate

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(4-methoxyphenyl)methylideneamino]amino]ethyl 4-nitrobenzoate (PubChem CID 94849331) has the molecular formula C24H20N4O7S and a molecular weight of 508.51 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(4-methoxyphenyl)methylideneamino]amino]ethyl 4-nitrobenzoate.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(4-methoxyphenyl)methylideneamino]amino]ethyl 4-nitrobenzoate
PubChem CID94849331
Molecular FormulaC24H20N4O7S
Molecular Weight508.51 g/mol
Exact Mass508.11
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(4-methoxyphenyl)methylideneamino]amino]ethyl 4-nitrobenzoate
SMILESCOc1ccc(/C=N\N(CCOC(=O)c2ccc([N+](=O)[O-])cc2)C2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C24H20N4O7S/c1-34-20-12-6-17(7-13-20)16-25-27(23-21-4-2-3-5-22(21)36(32,33)26-23)14-15-35-24(29)18-8-10-19(11-9-18)28(30)31/h2-13,16H,14-15H2,1H3/b25-16-
InChIKeyPYKPXKZIAGNMTR-XYGWBWBKSA-N
XLogP3.25
TPSA140.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.51
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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
2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl 4-nitrobenzoate
CID 21213702
N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]amino]propanamide
CID 6120214
2-methoxy-4-[(E)-[(5-methoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-(2-methoxyethyl)hydrazinylidene]methyl]phenol
CID 137211770
4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-ethylhydrazinylidene]methyl]-2-methoxyphenol
CID 137211792
N-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine
CID 6187283
3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(2-methoxyphenyl)methylideneamino]amino]propanenitrile
CID 4275173
[(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methylbenzoate
CID 1040086
4-[(4-methoxyphenyl)methoxy]butyl 4-nitrobenzoate
CID 15358066
6-nitro-1,1-dioxo-N,N-bis(2-phenoxyethyl)-1,2-benzothiazol-3-amine
CID 71296474
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-phenylbenzamide
CID 44945757
N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(pyridin-3-ylmethylideneamino)amino]propanamide
CID 5074616

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(4-methoxyphenyl)methylideneamino]amino]ethyl 4-nitrobenzoate?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(4-methoxyphenyl)methylideneamino]amino]ethyl 4-nitrobenzoate (CID 94849331) is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(4-methoxyphenyl)methylideneamino]amino]ethyl 4-nitrobenzoate.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(4-methoxyphenyl)methylideneamino]amino]ethyl 4-nitrobenzoate?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(4-methoxyphenyl)methylideneamino]amino]ethyl 4-nitrobenzoate is COc1ccc(/C=N\N(CCOC(=O)c2ccc([N+](=O)[O-])cc2)C2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(4-methoxyphenyl)methylideneamino]amino]ethyl 4-nitrobenzoate?
The InChIKey is PYKPXKZIAGNMTR-XYGWBWBKSA-N. The full InChI is InChI=1S/C24H20N4O7S/c1-34-20-12-6-17(7-13-20)16-25-27(23-21-4-2-3-5-22(21)36(32,33)26-23)14-15-35-24(29)18-8-10-19(11-9-18)28(30)31/h2-13,16H,14-15H2,1H3/b25-16-.
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(4-methoxyphenyl)methylideneamino]amino]ethyl 4-nitrobenzoate?
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(4-methoxyphenyl)methylideneamino]amino]ethyl 4-nitrobenzoate has a molecular weight of 508.51 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(4-methoxyphenyl)methylideneamino]amino]ethyl 4-nitrobenzoate is sourced from PubChem (CID 94849331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).