N-(5-bromonaphthalen-1-yl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine

C17H10BrN3O4S — CID 90643934

IUPACN-(5-bromonaphthalen-1-yl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1cccc2c(Br)cccc12
InChIInChI=1S/C17H10BrN3O4S/c18-14-5-1-4-12-11(14)3-2-6-15(12)19-17-13-8-7-10(21(22)23)9-16(13)26(24,25)20-17/h1-9H,(H,19,20)
InChIKeyHFEGXWPIACSBJG-UHFFFAOYSA-N
MW432.26 g/mol
LogP4.07
Rot. Bonds2

About N-(5-bromonaphthalen-1-yl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine

N-(5-bromonaphthalen-1-yl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 90643934) has the molecular formula C17H10BrN3O4S and a molecular weight of 432.26 g/mol. Its IUPAC name is N-(5-bromonaphthalen-1-yl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-(5-bromonaphthalen-1-yl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID90643934
Molecular FormulaC17H10BrN3O4S
Molecular Weight432.26 g/mol
Exact Mass430.96
IUPAC NameN-(5-bromonaphthalen-1-yl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1cccc2c(Br)cccc12
InChIInChI=1S/C17H10BrN3O4S/c18-14-5-1-4-12-11(14)3-2-6-15(12)19-17-13-8-7-10(21(22)23)9-16(13)26(24,25)20-17/h1-9H,(H,19,20)
InChIKeyHFEGXWPIACSBJG-UHFFFAOYSA-N
XLogP4.07
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.26
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 N-(5-bromonaphthalen-1-yl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-(5-bromonaphthalen-1-yl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine (CID 90643934) is N-(5-bromonaphthalen-1-yl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-(5-bromonaphthalen-1-yl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-(5-bromonaphthalen-1-yl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine is O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1cccc2c(Br)cccc12.
What is the InChIKey of N-(5-bromonaphthalen-1-yl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is HFEGXWPIACSBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrN3O4S/c18-14-5-1-4-12-11(14)3-2-6-15(12)19-17-13-8-7-10(21(22)23)9-16(13)26(24,25)20-17/h1-9H,(H,19,20).
What are the key properties of N-(5-bromonaphthalen-1-yl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
N-(5-bromonaphthalen-1-yl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 432.26 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromonaphthalen-1-yl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 90643934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).