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

C18H17N3O6S — CID 135402571

IUPAC4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 4-nitrobenzoate
SMILESO=C(OCCCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O6S/c22-18(13-7-9-14(10-8-13)21(23)24)27-12-4-3-11-19-17-15-5-1-2-6-16(15)28(25,26)20-17/h1-2,5-10H,3-4,11-12H2,(H,19,20)
InChIKeyOTENBFAFBBLNLI-UHFFFAOYSA-N
MW403.42 g/mol
LogP2.27
Rot. Bonds7

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

4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 4-nitrobenzoate (PubChem CID 135402571) has the molecular formula C18H17N3O6S and a molecular weight of 403.42 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 4-nitrobenzoate.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 4-nitrobenzoate
PubChem CID135402571
Molecular FormulaC18H17N3O6S
Molecular Weight403.42 g/mol
Exact Mass403.08
IUPAC Name4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 4-nitrobenzoate
SMILESO=C(OCCCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O6S/c22-18(13-7-9-14(10-8-13)21(23)24)27-12-4-3-11-19-17-15-5-1-2-6-16(15)28(25,26)20-17/h1-2,5-10H,3-4,11-12H2,(H,19,20)
InChIKeyOTENBFAFBBLNLI-UHFFFAOYSA-N
XLogP2.27
TPSA127.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 52.27
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 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 4-nitrobenzoate?
The IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 4-nitrobenzoate (CID 135402571) is 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 4-nitrobenzoate.
What is the SMILES notation for 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 4-nitrobenzoate?
The canonical SMILES for 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 4-nitrobenzoate is O=C(OCCCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 4-nitrobenzoate?
The InChIKey is OTENBFAFBBLNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6S/c22-18(13-7-9-14(10-8-13)21(23)24)27-12-4-3-11-19-17-15-5-1-2-6-16(15)28(25,26)20-17/h1-2,5-10H,3-4,11-12H2,(H,19,20).
What are the key properties of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 4-nitrobenzoate?
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 4-nitrobenzoate has a molecular weight of 403.42 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butyl 4-nitrobenzoate is sourced from PubChem (CID 135402571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).