2-[(3-nitrophenyl)methylsulfonyl]-1,3-benzothiazole

C14H10N2O4S2 — CID 19043012

IUPAC2-[(3-nitrophenyl)methylsulfonyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1cccc(CS(=O)(=O)c2nc3ccccc3s2)c1
InChIInChI=1S/C14H10N2O4S2/c17-16(18)11-5-3-4-10(8-11)9-22(19,20)14-15-12-6-1-2-7-13(12)21-14/h1-8H,9H2
InChIKeyVBOBGKLGKBSBJY-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.18
Rot. Bonds4

About 2-[(3-nitrophenyl)methylsulfonyl]-1,3-benzothiazole

2-[(3-nitrophenyl)methylsulfonyl]-1,3-benzothiazole (PubChem CID 19043012) has the molecular formula C14H10N2O4S2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)methylsulfonyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3-nitrophenyl)methylsulfonyl]-1,3-benzothiazole
PubChem CID19043012
Molecular FormulaC14H10N2O4S2
Molecular Weight334.38 g/mol
Exact Mass334.01
IUPAC Name2-[(3-nitrophenyl)methylsulfonyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1cccc(CS(=O)(=O)c2nc3ccccc3s2)c1
InChIInChI=1S/C14H10N2O4S2/c17-16(18)11-5-3-4-10(8-11)9-22(19,20)14-15-12-6-1-2-7-13(12)21-14/h1-8H,9H2
InChIKeyVBOBGKLGKBSBJY-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-benzylsulfonyl-5-nitro-1,3-benzothiazole
CID 71464742
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089
N-(1,3-benzothiazol-2-yl)-3-nitrobenzenesulfonamide
CID 19203758
2-[(5-chloro-2-pyridinyl)methylsulfonyl]-1,3-benzothiazole
CID 126523881
2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole
CID 18697962
2-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole
CID 165097232
2-[2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3408121
2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfonyl)-1,3-benzothiazole
CID 139221972
5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole
CID 146319143
2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 3223487
1-nitro-3-(propan-2-ylsulfonylmethyl)benzene
CID 22502078
2-[1,3-benzothiazol-2-ylsulfonyl(dideuterio)methyl]-1,3-benzothiazole
CID 56955628

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)methylsulfonyl]-1,3-benzothiazole?
The IUPAC name of 2-[(3-nitrophenyl)methylsulfonyl]-1,3-benzothiazole (CID 19043012) is 2-[(3-nitrophenyl)methylsulfonyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(3-nitrophenyl)methylsulfonyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(3-nitrophenyl)methylsulfonyl]-1,3-benzothiazole is O=[N+]([O-])c1cccc(CS(=O)(=O)c2nc3ccccc3s2)c1.
What is the InChIKey of 2-[(3-nitrophenyl)methylsulfonyl]-1,3-benzothiazole?
The InChIKey is VBOBGKLGKBSBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4S2/c17-16(18)11-5-3-4-10(8-11)9-22(19,20)14-15-12-6-1-2-7-13(12)21-14/h1-8H,9H2.
What are the key properties of 2-[(3-nitrophenyl)methylsulfonyl]-1,3-benzothiazole?
2-[(3-nitrophenyl)methylsulfonyl]-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-[(3-nitrophenyl)methylsulfonyl]-1,3-benzothiazole is sourced from PubChem (CID 19043012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).