6-nitro-1,1-dioxo-N,N-bis(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine

C17H21N3O6S — CID 2883580

IUPAC6-nitro-1,1-dioxo-N,N-bis(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine
SMILESC=CCOCCN(CCOCC=C)C1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H21N3O6S/c1-3-9-25-11-7-19(8-12-26-10-4-2)17-15-6-5-14(20(21)22)13-16(15)27(23,24)18-17/h3-6,13H,1-2,7-12H2
InChIKeyFLBDQVJGFWGVPP-UHFFFAOYSA-N
MW395.44 g/mol
LogP1.75
Rot. Bonds11

About 6-nitro-1,1-dioxo-N,N-bis(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine

6-nitro-1,1-dioxo-N,N-bis(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine (PubChem CID 2883580) has the molecular formula C17H21N3O6S and a molecular weight of 395.44 g/mol. Its IUPAC name is 6-nitro-1,1-dioxo-N,N-bis(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine.

Molecular Properties

Compound Name6-nitro-1,1-dioxo-N,N-bis(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine
PubChem CID2883580
Molecular FormulaC17H21N3O6S
Molecular Weight395.44 g/mol
Exact Mass395.12
IUPAC Name6-nitro-1,1-dioxo-N,N-bis(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine
SMILESC=CCOCCN(CCOCC=C)C1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H21N3O6S/c1-3-9-25-11-7-19(8-12-26-10-4-2)17-15-6-5-14(20(21)22)13-16(15)27(23,24)18-17/h3-6,13H,1-2,7-12H2
InChIKeyFLBDQVJGFWGVPP-UHFFFAOYSA-N
XLogP1.75
TPSA111.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 6-nitro-1,1-dioxo-N,N-bis(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine?
The IUPAC name of 6-nitro-1,1-dioxo-N,N-bis(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine (CID 2883580) is 6-nitro-1,1-dioxo-N,N-bis(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine.
What is the SMILES notation for 6-nitro-1,1-dioxo-N,N-bis(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine?
The canonical SMILES for 6-nitro-1,1-dioxo-N,N-bis(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine is C=CCOCCN(CCOCC=C)C1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 6-nitro-1,1-dioxo-N,N-bis(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine?
The InChIKey is FLBDQVJGFWGVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6S/c1-3-9-25-11-7-19(8-12-26-10-4-2)17-15-6-5-14(20(21)22)13-16(15)27(23,24)18-17/h3-6,13H,1-2,7-12H2.
What are the key properties of 6-nitro-1,1-dioxo-N,N-bis(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine?
6-nitro-1,1-dioxo-N,N-bis(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine has a molecular weight of 395.44 g/mol, XLogP of 1.75, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1,1-dioxo-N,N-bis(2-prop-2-enoxyethyl)-1,2-benzothiazol-3-amine is sourced from PubChem (CID 2883580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).