2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3-methyl-4-nitrobenzoate

C17H15N3O6S — CID 135428358

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC/N=C2\NS(=O)(=O)c3ccccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O6S/c1-11-10-12(6-7-14(11)20(22)23)17(21)26-9-8-18-16-13-4-2-3-5-15(13)27(24,25)19-16/h2-7,10H,8-9H2,1H3,(H,18,19)
InChIKeyTZJFFPYHPUFBAK-UHFFFAOYSA-N
MW389.39 g/mol
LogP1.80
Rot. Bonds5

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3-methyl-4-nitrobenzoate

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3-methyl-4-nitrobenzoate (PubChem CID 135428358) has the molecular formula C17H15N3O6S and a molecular weight of 389.39 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3-methyl-4-nitrobenzoate
PubChem CID135428358
Molecular FormulaC17H15N3O6S
Molecular Weight389.39 g/mol
Exact Mass389.07
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC/N=C2\NS(=O)(=O)c3ccccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O6S/c1-11-10-12(6-7-14(11)20(22)23)17(21)26-9-8-18-16-13-4-2-3-5-15(13)27(24,25)19-16/h2-7,10H,8-9H2,1H3,(H,18,19)
InChIKeyTZJFFPYHPUFBAK-UHFFFAOYSA-N
XLogP1.80
TPSA127.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3-methyl-4-nitrobenzoate?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3-methyl-4-nitrobenzoate (CID 135428358) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3-methyl-4-nitrobenzoate.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3-methyl-4-nitrobenzoate?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)OCC/N=C2\NS(=O)(=O)c3ccccc32)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3-methyl-4-nitrobenzoate?
The InChIKey is TZJFFPYHPUFBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O6S/c1-11-10-12(6-7-14(11)20(22)23)17(21)26-9-8-18-16-13-4-2-3-5-15(13)27(24,25)19-16/h2-7,10H,8-9H2,1H3,(H,18,19).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3-methyl-4-nitrobenzoate?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3-methyl-4-nitrobenzoate has a molecular weight of 389.39 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 135428358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).