2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazole

C19H14BrNOS2 — CID 2146408

IUPAC2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazole
SMILESCOc1ccc2cc(Br)ccc2c1CSc1nc2ccccc2s1
InChIInChI=1S/C19H14BrNOS2/c1-22-17-9-6-12-10-13(20)7-8-14(12)15(17)11-23-19-21-16-4-2-3-5-18(16)24-19/h2-10H,11H2,1H3
InChIKeyZXZYLAXGVAOSGG-UHFFFAOYSA-N
MW416.37 g/mol
LogP6.51
Rot. Bonds4

About 2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazole

2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazole (PubChem CID 2146408) has the molecular formula C19H14BrNOS2 and a molecular weight of 416.37 g/mol. Its IUPAC name is 2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazole
PubChem CID2146408
Molecular FormulaC19H14BrNOS2
Molecular Weight416.37 g/mol
Exact Mass414.97
IUPAC Name2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazole
SMILESCOc1ccc2cc(Br)ccc2c1CSc1nc2ccccc2s1
InChIInChI=1S/C19H14BrNOS2/c1-22-17-9-6-12-10-13(20)7-8-14(12)15(17)11-23-19-21-16-4-2-3-5-18(16)24-19/h2-10H,11H2,1H3
InChIKeyZXZYLAXGVAOSGG-UHFFFAOYSA-N
XLogP6.51
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.37
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methoxybenzonitrile
CID 65341795
2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-1,3-benzothiazole
CID 4196112
1-(1,3-benzothiazol-2-yl)-2-(5-bromo-2-methoxyphenyl)ethanone
CID 43090832
2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 9405825
2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-benzothiazole
CID 113234593
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-8-methoxychromen-2-one
CID 25232374
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-bromo-4-methoxyphenyl)acetamide
CID 3588623
2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 34965167
methyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate
CID 46184555
6-bromo-2-methoxy-1-methylnaphthalene;(6-bromo-2-methoxynaphthalen-1-yl)methanol
CID 70197174
dimethyl 5-amino-3-(1,3-benzothiazol-2-ylsulfanylmethyl)thiophene-2,4-dicarboxylate
CID 7465237
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 16513187

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazole (CID 2146408) is 2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazole is COc1ccc2cc(Br)ccc2c1CSc1nc2ccccc2s1.
What is the InChIKey of 2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazole?
The InChIKey is ZXZYLAXGVAOSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrNOS2/c1-22-17-9-6-12-10-13(20)7-8-14(12)15(17)11-23-19-21-16-4-2-3-5-18(16)24-19/h2-10H,11H2,1H3.
What are the key properties of 2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazole?
2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazole has a molecular weight of 416.37 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 2146408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).