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

C17H15N3O6S — CID 135408331

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-nitrobenzoate
SMILESO=C(OCCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15N3O6S/c21-17(12-6-8-13(9-7-12)20(22)23)26-11-3-10-18-16-14-4-1-2-5-15(14)27(24,25)19-16/h1-2,4-9H,3,10-11H2,(H,18,19)
InChIKeyOXUCHEXFCAXUIP-UHFFFAOYSA-N
MW389.39 g/mol
LogP1.88
Rot. Bonds6

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

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-nitrobenzoate (PubChem CID 135408331) has the molecular formula C17H15N3O6S and a molecular weight of 389.39 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-nitrobenzoate.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-nitrobenzoate
PubChem CID135408331
Molecular FormulaC17H15N3O6S
Molecular Weight389.39 g/mol
Exact Mass389.07
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-nitrobenzoate
SMILESO=C(OCCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15N3O6S/c21-17(12-6-8-13(9-7-12)20(22)23)26-11-3-10-18-16-14-4-1-2-5-15(14)27(24,25)19-16/h1-2,4-9H,3,10-11H2,(H,18,19)
InChIKeyOXUCHEXFCAXUIP-UHFFFAOYSA-N
XLogP1.88
TPSA127.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 51.88
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 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-nitrobenzoate?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-nitrobenzoate (CID 135408331) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-nitrobenzoate.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-nitrobenzoate?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-nitrobenzoate is O=C(OCCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-nitrobenzoate?
The InChIKey is OXUCHEXFCAXUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O6S/c21-17(12-6-8-13(9-7-12)20(22)23)26-11-3-10-18-16-14-4-1-2-5-15(14)27(24,25)19-16/h1-2,4-9H,3,10-11H2,(H,18,19).
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-nitrobenzoate?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-nitrobenzoate has a molecular weight of 389.39 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-nitrobenzoate is sourced from PubChem (CID 135408331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).