5,7-difluoro-2-(3-methyl-4-nitrophenyl)-1,3-benzothiazole

C14H8F2N2O2S — CID 10828456

IUPAC5,7-difluoro-2-(3-methyl-4-nitrophenyl)-1,3-benzothiazole
SMILESCc1cc(-c2nc3cc(F)cc(F)c3s2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H8F2N2O2S/c1-7-4-8(2-3-12(7)18(19)20)14-17-11-6-9(15)5-10(16)13(11)21-14/h2-6H,1H3
InChIKeyREYRXLUMUKGKLM-UHFFFAOYSA-N
MW306.29 g/mol
LogP4.46
Rot. Bonds2

About 5,7-difluoro-2-(3-methyl-4-nitrophenyl)-1,3-benzothiazole

5,7-difluoro-2-(3-methyl-4-nitrophenyl)-1,3-benzothiazole (PubChem CID 10828456) has the molecular formula C14H8F2N2O2S and a molecular weight of 306.29 g/mol. Its IUPAC name is 5,7-difluoro-2-(3-methyl-4-nitrophenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name5,7-difluoro-2-(3-methyl-4-nitrophenyl)-1,3-benzothiazole
PubChem CID10828456
Molecular FormulaC14H8F2N2O2S
Molecular Weight306.29 g/mol
Exact Mass306.03
IUPAC Name5,7-difluoro-2-(3-methyl-4-nitrophenyl)-1,3-benzothiazole
SMILESCc1cc(-c2nc3cc(F)cc(F)c3s2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H8F2N2O2S/c1-7-4-8(2-3-12(7)18(19)20)14-17-11-6-9(15)5-10(16)13(11)21-14/h2-6H,1H3
InChIKeyREYRXLUMUKGKLM-UHFFFAOYSA-N
XLogP4.46
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5,7-difluoro-2-(3-methyl-4-nitrophenyl)-1,3-benzothiazole?
The IUPAC name of 5,7-difluoro-2-(3-methyl-4-nitrophenyl)-1,3-benzothiazole (CID 10828456) is 5,7-difluoro-2-(3-methyl-4-nitrophenyl)-1,3-benzothiazole.
What is the SMILES notation for 5,7-difluoro-2-(3-methyl-4-nitrophenyl)-1,3-benzothiazole?
The canonical SMILES for 5,7-difluoro-2-(3-methyl-4-nitrophenyl)-1,3-benzothiazole is Cc1cc(-c2nc3cc(F)cc(F)c3s2)ccc1[N+](=O)[O-].
What is the InChIKey of 5,7-difluoro-2-(3-methyl-4-nitrophenyl)-1,3-benzothiazole?
The InChIKey is REYRXLUMUKGKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F2N2O2S/c1-7-4-8(2-3-12(7)18(19)20)14-17-11-6-9(15)5-10(16)13(11)21-14/h2-6H,1H3.
What are the key properties of 5,7-difluoro-2-(3-methyl-4-nitrophenyl)-1,3-benzothiazole?
5,7-difluoro-2-(3-methyl-4-nitrophenyl)-1,3-benzothiazole has a molecular weight of 306.29 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-2-(3-methyl-4-nitrophenyl)-1,3-benzothiazole is sourced from PubChem (CID 10828456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).