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

C16H13N3O6S — CID 135427871

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-nitrobenzoate
SMILESO=C(OCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13N3O6S/c20-16(11-5-7-12(8-6-11)19(21)22)25-10-9-17-15-13-3-1-2-4-14(13)26(23,24)18-15/h1-8H,9-10H2,(H,17,18)
InChIKeyYBOZWDAYAXUNGY-UHFFFAOYSA-N
MW375.36 g/mol
LogP1.49
Rot. Bonds5

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

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-nitrobenzoate (PubChem CID 135427871) has the molecular formula C16H13N3O6S and a molecular weight of 375.36 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-nitrobenzoate.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-nitrobenzoate
PubChem CID135427871
Molecular FormulaC16H13N3O6S
Molecular Weight375.36 g/mol
Exact Mass375.05
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-nitrobenzoate
SMILESO=C(OCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13N3O6S/c20-16(11-5-7-12(8-6-11)19(21)22)25-10-9-17-15-13-3-1-2-4-14(13)26(23,24)18-15/h1-8H,9-10H2,(H,17,18)
InChIKeyYBOZWDAYAXUNGY-UHFFFAOYSA-N
XLogP1.49
TPSA127.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 51.49
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 4-nitrobenzoate?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-nitrobenzoate (CID 135427871) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-nitrobenzoate.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-nitrobenzoate?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-nitrobenzoate is O=C(OCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-nitrobenzoate?
The InChIKey is YBOZWDAYAXUNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O6S/c20-16(11-5-7-12(8-6-11)19(21)22)25-10-9-17-15-13-3-1-2-4-14(13)26(23,24)18-15/h1-8H,9-10H2,(H,17,18).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-nitrobenzoate?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 4-nitrobenzoate has a molecular weight of 375.36 g/mol, XLogP of 1.49, 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 4-nitrobenzoate is sourced from PubChem (CID 135427871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).