2-diphenylphosphoryl-6-nitro-1,3-benzothiazole

C19H13N2O3PS — CID 162407002

IUPAC2-diphenylphosphoryl-6-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2nc(P(=O)(c3ccccc3)c3ccccc3)sc2c1
InChIInChI=1S/C19H13N2O3PS/c22-21(23)14-11-12-17-18(13-14)26-19(20-17)25(24,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13H
InChIKeyHUNWWBRBKARLPV-UHFFFAOYSA-N
MW380.37 g/mol
LogP3.84
Rot. Bonds4

About 2-diphenylphosphoryl-6-nitro-1,3-benzothiazole

2-diphenylphosphoryl-6-nitro-1,3-benzothiazole (PubChem CID 162407002) has the molecular formula C19H13N2O3PS and a molecular weight of 380.37 g/mol. Its IUPAC name is 2-diphenylphosphoryl-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-diphenylphosphoryl-6-nitro-1,3-benzothiazole
PubChem CID162407002
Molecular FormulaC19H13N2O3PS
Molecular Weight380.37 g/mol
Exact Mass380.04
IUPAC Name2-diphenylphosphoryl-6-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2nc(P(=O)(c3ccccc3)c3ccccc3)sc2c1
InChIInChI=1S/C19H13N2O3PS/c22-21(23)14-11-12-17-18(13-14)26-19(20-17)25(24,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13H
InChIKeyHUNWWBRBKARLPV-UHFFFAOYSA-N
XLogP3.84
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.84
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(6-nitro-1,3-benzothiazol-2-yl)phenol
CID 162639439
(E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-[2-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]phenyl]methanimine
CID 71522068
6-nitro-1,3-benzothiazole-2-carbaldehyde
CID 20510506
CID 166555407
CID 166555407
6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 4233082
2-(1-chloroethyl)-6-nitro-1,3-benzothiazole
CID 119093085
2-methoxy-6-nitro-1,3-benzothiazole
CID 638562
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
sodium 6-nitro-1,3-benzothiazole-2-carboxylate
CID 141165139
3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 1308942
2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7329698
azulen-1-yl-(6-nitro-1,3-benzothiazol-2-yl)diazene
CID 101494217

Frequently Asked Questions

What is the IUPAC name of 2-diphenylphosphoryl-6-nitro-1,3-benzothiazole?
The IUPAC name of 2-diphenylphosphoryl-6-nitro-1,3-benzothiazole (CID 162407002) is 2-diphenylphosphoryl-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-diphenylphosphoryl-6-nitro-1,3-benzothiazole?
The canonical SMILES for 2-diphenylphosphoryl-6-nitro-1,3-benzothiazole is O=[N+]([O-])c1ccc2nc(P(=O)(c3ccccc3)c3ccccc3)sc2c1.
What is the InChIKey of 2-diphenylphosphoryl-6-nitro-1,3-benzothiazole?
The InChIKey is HUNWWBRBKARLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N2O3PS/c22-21(23)14-11-12-17-18(13-14)26-19(20-17)25(24,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13H.
What are the key properties of 2-diphenylphosphoryl-6-nitro-1,3-benzothiazole?
2-diphenylphosphoryl-6-nitro-1,3-benzothiazole has a molecular weight of 380.37 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diphenylphosphoryl-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 162407002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).