2-benzylsulfonyl-5-nitro-1,3-benzothiazole

C14H10N2O4S2 — CID 71464742

IUPAC2-benzylsulfonyl-5-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2sc(S(=O)(=O)Cc3ccccc3)nc2c1
InChIInChI=1S/C14H10N2O4S2/c17-16(18)11-6-7-13-12(8-11)15-14(21-13)22(19,20)9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyMKMZAIIWNOCHJP-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.18
Rot. Bonds4

About 2-benzylsulfonyl-5-nitro-1,3-benzothiazole

2-benzylsulfonyl-5-nitro-1,3-benzothiazole (PubChem CID 71464742) has the molecular formula C14H10N2O4S2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-benzylsulfonyl-5-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-benzylsulfonyl-5-nitro-1,3-benzothiazole
PubChem CID71464742
Molecular FormulaC14H10N2O4S2
Molecular Weight334.38 g/mol
Exact Mass334.01
IUPAC Name2-benzylsulfonyl-5-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2sc(S(=O)(=O)Cc3ccccc3)nc2c1
InChIInChI=1S/C14H10N2O4S2/c17-16(18)11-6-7-13-12(8-11)15-14(21-13)22(19,20)9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyMKMZAIIWNOCHJP-UHFFFAOYSA-N
XLogP3.18
TPSA90.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(3-nitrophenyl)methylsulfonyl]-1,3-benzothiazole
CID 19043012
5-nitro-2-[[(3R)-piperidin-3-yl]methylsulfonyl]-1,3-benzothiazole
CID 97178062
5-(2-benzylsulfonyl-1,3-benzothiazol-6-yl)furan-2-carbaldehyde
CID 169334876
2-(4-ethylsulfonylphenyl)-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide
CID 16850583
3-benzylsulfonyl-5-nitro-1H-1,2,4-triazole
CID 137172466
2-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 8860931
3-benzylsulfonyl-5-nitroaniline
CID 25219480
1-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-3-(4-phenoxyphenyl)propan-2-one
CID 148936401
benzyl (6-nitro-1,3-benzothiazol-2-yl) carbonate
CID 11359429
butan-2-yl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfonyl]acetate
CID 12630372
N-benzyl-7-nitroquinolin-4-amine
CID 10084998
2-[2-[2-(difluoromethoxy)phenyl]ethenyl]-5-nitro-1,3-benzothiazole
CID 5038327

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-5-nitro-1,3-benzothiazole?
The IUPAC name of 2-benzylsulfonyl-5-nitro-1,3-benzothiazole (CID 71464742) is 2-benzylsulfonyl-5-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-benzylsulfonyl-5-nitro-1,3-benzothiazole?
The canonical SMILES for 2-benzylsulfonyl-5-nitro-1,3-benzothiazole is O=[N+]([O-])c1ccc2sc(S(=O)(=O)Cc3ccccc3)nc2c1.
What is the InChIKey of 2-benzylsulfonyl-5-nitro-1,3-benzothiazole?
The InChIKey is MKMZAIIWNOCHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4S2/c17-16(18)11-6-7-13-12(8-11)15-14(21-13)22(19,20)9-10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 2-benzylsulfonyl-5-nitro-1,3-benzothiazole?
2-benzylsulfonyl-5-nitro-1,3-benzothiazole has a molecular weight of 334.38 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-5-nitro-1,3-benzothiazole is sourced from PubChem (CID 71464742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).