5-fluoro-1-[(4-methoxyphenyl)methyl]-4-nitro-3H-2,1-benzothiazole 2,2-dioxide

C15H13FN2O5S — CID 54418653

IUPAC5-fluoro-1-[(4-methoxyphenyl)methyl]-4-nitro-3H-2,1-benzothiazole 2,2-dioxide
SMILESCOc1ccc(CN2c3ccc(F)c([N+](=O)[O-])c3CS2(=O)=O)cc1
InChIInChI=1S/C15H13FN2O5S/c1-23-11-4-2-10(3-5-11)8-17-14-7-6-13(16)15(18(19)20)12(14)9-24(17,21)22/h2-7H,8-9H2,1H3
InChIKeyVZFKMRLWMLPTBZ-UHFFFAOYSA-N
MW352.34 g/mol
LogP2.59
Rot. Bonds4

About 5-fluoro-1-[(4-methoxyphenyl)methyl]-4-nitro-3H-2,1-benzothiazole 2,2-dioxide

5-fluoro-1-[(4-methoxyphenyl)methyl]-4-nitro-3H-2,1-benzothiazole 2,2-dioxide (PubChem CID 54418653) has the molecular formula C15H13FN2O5S and a molecular weight of 352.34 g/mol. Its IUPAC name is 5-fluoro-1-[(4-methoxyphenyl)methyl]-4-nitro-3H-2,1-benzothiazole 2,2-dioxide.

Molecular Properties

Compound Name5-fluoro-1-[(4-methoxyphenyl)methyl]-4-nitro-3H-2,1-benzothiazole 2,2-dioxide
PubChem CID54418653
Molecular FormulaC15H13FN2O5S
Molecular Weight352.34 g/mol
Exact Mass352.05
IUPAC Name5-fluoro-1-[(4-methoxyphenyl)methyl]-4-nitro-3H-2,1-benzothiazole 2,2-dioxide
SMILESCOc1ccc(CN2c3ccc(F)c([N+](=O)[O-])c3CS2(=O)=O)cc1
InChIInChI=1S/C15H13FN2O5S/c1-23-11-4-2-10(3-5-11)8-17-14-7-6-13(16)15(18(19)20)12(14)9-24(17,21)22/h2-7H,8-9H2,1H3
InChIKeyVZFKMRLWMLPTBZ-UHFFFAOYSA-N
XLogP2.59
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 52.59
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[(4-methoxyphenyl)methyl]-4-nitro-3H-2,1-benzothiazole 2,2-dioxide?
The IUPAC name of 5-fluoro-1-[(4-methoxyphenyl)methyl]-4-nitro-3H-2,1-benzothiazole 2,2-dioxide (CID 54418653) is 5-fluoro-1-[(4-methoxyphenyl)methyl]-4-nitro-3H-2,1-benzothiazole 2,2-dioxide.
What is the SMILES notation for 5-fluoro-1-[(4-methoxyphenyl)methyl]-4-nitro-3H-2,1-benzothiazole 2,2-dioxide?
The canonical SMILES for 5-fluoro-1-[(4-methoxyphenyl)methyl]-4-nitro-3H-2,1-benzothiazole 2,2-dioxide is COc1ccc(CN2c3ccc(F)c([N+](=O)[O-])c3CS2(=O)=O)cc1.
What is the InChIKey of 5-fluoro-1-[(4-methoxyphenyl)methyl]-4-nitro-3H-2,1-benzothiazole 2,2-dioxide?
The InChIKey is VZFKMRLWMLPTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O5S/c1-23-11-4-2-10(3-5-11)8-17-14-7-6-13(16)15(18(19)20)12(14)9-24(17,21)22/h2-7H,8-9H2,1H3.
What are the key properties of 5-fluoro-1-[(4-methoxyphenyl)methyl]-4-nitro-3H-2,1-benzothiazole 2,2-dioxide?
5-fluoro-1-[(4-methoxyphenyl)methyl]-4-nitro-3H-2,1-benzothiazole 2,2-dioxide has a molecular weight of 352.34 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[(4-methoxyphenyl)methyl]-4-nitro-3H-2,1-benzothiazole 2,2-dioxide is sourced from PubChem (CID 54418653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).