2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole

C15H11FN2O3S2 — CID 8916026

IUPAC2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole
SMILESCOc1ccc(F)cc1CSc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C15H11FN2O3S2/c1-21-13-5-2-10(16)6-9(13)8-22-15-17-12-4-3-11(18(19)20)7-14(12)23-15/h2-7H,8H2,1H3
InChIKeyJRUJCDVQVHTJMK-UHFFFAOYSA-N
MW350.40 g/mol
LogP4.64
Rot. Bonds5

About 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole

2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole (PubChem CID 8916026) has the molecular formula C15H11FN2O3S2 and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole
PubChem CID8916026
Molecular FormulaC15H11FN2O3S2
Molecular Weight350.40 g/mol
Exact Mass350.02
IUPAC Name2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole
SMILESCOc1ccc(F)cc1CSc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C15H11FN2O3S2/c1-21-13-5-2-10(16)6-9(13)8-22-15-17-12-4-3-11(18(19)20)7-14(12)23-15/h2-7H,8H2,1H3
InChIKeyJRUJCDVQVHTJMK-UHFFFAOYSA-N
XLogP4.64
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 54.64
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

1-[4-methoxy-3-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 7854251
2-methoxy-6-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol
CID 135815488
(1R,2R,6S,7R)-4-[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98054379
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
4-iodo-2-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol
CID 136890043
4-chloro-2-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol
CID 135553781
2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole
CID 71374982
1-(2,4-dimethoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 8916136
2-[(4-dodecylphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole
CID 124529349
N-[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 5038188
N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23819442
2-methoxy-6-nitro-1,3-benzothiazole
CID 638562

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole?
The IUPAC name of 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole (CID 8916026) is 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole?
The canonical SMILES for 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole is COc1ccc(F)cc1CSc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole?
The InChIKey is JRUJCDVQVHTJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O3S2/c1-21-13-5-2-10(16)6-9(13)8-22-15-17-12-4-3-11(18(19)20)7-14(12)23-15/h2-7H,8H2,1H3.
What are the key properties of 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole?
2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole has a molecular weight of 350.40 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 8916026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).