2-(3,5-dinitrophenyl)sulfinyl-1,3-benzothiazole

C13H7N3O5S2 — CID 12027378

IUPAC2-(3,5-dinitrophenyl)sulfinyl-1,3-benzothiazole
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])cc(S(=O)c2nc3ccccc3s2)c1
InChIInChI=1S/C13H7N3O5S2/c17-15(18)8-5-9(16(19)20)7-10(6-8)23(21)13-14-11-3-1-2-4-12(11)22-13/h1-7H
InChIKeyNELNPHOTRHMODY-UHFFFAOYSA-N
MW349.35 g/mol
LogP3.28
Rot. Bonds4

About 2-(3,5-dinitrophenyl)sulfinyl-1,3-benzothiazole

2-(3,5-dinitrophenyl)sulfinyl-1,3-benzothiazole (PubChem CID 12027378) has the molecular formula C13H7N3O5S2 and a molecular weight of 349.35 g/mol. Its IUPAC name is 2-(3,5-dinitrophenyl)sulfinyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3,5-dinitrophenyl)sulfinyl-1,3-benzothiazole
PubChem CID12027378
Molecular FormulaC13H7N3O5S2
Molecular Weight349.35 g/mol
Exact Mass348.98
IUPAC Name2-(3,5-dinitrophenyl)sulfinyl-1,3-benzothiazole
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])cc(S(=O)c2nc3ccccc3s2)c1
InChIInChI=1S/C13H7N3O5S2/c17-15(18)8-5-9(16(19)20)7-10(6-8)23(21)13-14-11-3-1-2-4-12(11)22-13/h1-7H
InChIKeyNELNPHOTRHMODY-UHFFFAOYSA-N
XLogP3.28
TPSA116.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

2-[(R)-phenylsulfinyl]-1,3-benzothiazole
CID 99868112
2-[(R)-ethenylsulfinyl]-1,3-benzothiazole
CID 94044917
2-[(2,6-dichloro-4-nitrophenyl)methyl]-1,3-benzothiazole;ethane
CID 90998674
2-[(E)-2-(2-chloro-5-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 12816137
2-(1,3-benzothiazol-2-yl)-6-bromo-4-nitroaniline
CID 19930351
2-[4-(3-nitrophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 71891864
2-[6-(3-nitro-5-phenylphenyl)-2-pyridinyl]-1,3-benzothiazole
CID 58637268
2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-bis(4-nitrophenyl)prop-2-en-1-one
CID 153275100
2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3408121
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-dinitrobenzamide
CID 41026835
methyl 3-(1,3-benzothiazol-2-ylcarbamoyl)-5-nitrobenzoate
CID 1202373
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,5-dinitrobenzamide
CID 41026996

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dinitrophenyl)sulfinyl-1,3-benzothiazole?
The IUPAC name of 2-(3,5-dinitrophenyl)sulfinyl-1,3-benzothiazole (CID 12027378) is 2-(3,5-dinitrophenyl)sulfinyl-1,3-benzothiazole.
What is the SMILES notation for 2-(3,5-dinitrophenyl)sulfinyl-1,3-benzothiazole?
The canonical SMILES for 2-(3,5-dinitrophenyl)sulfinyl-1,3-benzothiazole is O=[N+]([O-])c1cc([N+](=O)[O-])cc(S(=O)c2nc3ccccc3s2)c1.
What is the InChIKey of 2-(3,5-dinitrophenyl)sulfinyl-1,3-benzothiazole?
The InChIKey is NELNPHOTRHMODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3O5S2/c17-15(18)8-5-9(16(19)20)7-10(6-8)23(21)13-14-11-3-1-2-4-12(11)22-13/h1-7H.
What are the key properties of 2-(3,5-dinitrophenyl)sulfinyl-1,3-benzothiazole?
2-(3,5-dinitrophenyl)sulfinyl-1,3-benzothiazole has a molecular weight of 349.35 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dinitrophenyl)sulfinyl-1,3-benzothiazole is sourced from PubChem (CID 12027378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).