2-[[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]methyl]-1,3-benzothiazole

C15H11ClFNOS2 — CID 95274723

IUPAC2-[[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]methyl]-1,3-benzothiazole
SMILESO=[S@@](Cc1nc2ccccc2s1)Cc1ccc(F)cc1Cl
InChIInChI=1S/C15H11ClFNOS2/c16-12-7-11(17)6-5-10(12)8-21(19)9-15-18-13-3-1-2-4-14(13)20-15/h1-7H,8-9H2/t21-/m1/s1
InChIKeyLLZZPFUEQXZIPE-OAQYLSRUSA-N
MW339.84 g/mol
LogP4.54
Rot. Bonds4

About 2-[[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]methyl]-1,3-benzothiazole

2-[[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]methyl]-1,3-benzothiazole (PubChem CID 95274723) has the molecular formula C15H11ClFNOS2 and a molecular weight of 339.84 g/mol. Its IUPAC name is 2-[[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]methyl]-1,3-benzothiazole
PubChem CID95274723
Molecular FormulaC15H11ClFNOS2
Molecular Weight339.84 g/mol
Exact Mass339.00
IUPAC Name2-[[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]methyl]-1,3-benzothiazole
SMILESO=[S@@](Cc1nc2ccccc2s1)Cc1ccc(F)cc1Cl
InChIInChI=1S/C15H11ClFNOS2/c16-12-7-11(17)6-5-10(12)8-21(19)9-15-18-13-3-1-2-4-14(13)20-15/h1-7H,8-9H2/t21-/m1/s1
InChIKeyLLZZPFUEQXZIPE-OAQYLSRUSA-N
XLogP4.54
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.84
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-4-fluoroaniline
CID 60671832
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,4-difluorophenyl)methanamine
CID 28665051
2-[2-(4-fluorophenyl)ethyl]-1,3-benzothiazole
CID 56978575
2-(1,3-benzothiazol-2-yl)-1-(2-chloro-6-fluorophenyl)ethanone
CID 43118449
methyl 3-(1,3-benzothiazol-2-ylmethylsulfinyl)-2-methylpropanoate
CID 113236827
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-fluoroaniline
CID 104631179
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-fluoroaniline
CID 104631203
N-(1,3-benzothiazol-2-yl)-2-chloro-N-ethyl-4-fluorobenzamide
CID 34189759
2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 112769518
N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-2,2-difluoroacetamide
CID 86817053
1-(1,3-benzothiazol-2-yl)-4,4-difluorobutan-2-one
CID 147790284
1,3-benzothiazol-2-ylmethyl 2-bromo-4-fluorobenzoate
CID 8837375

Frequently Asked Questions

What is the IUPAC name of 2-[[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]methyl]-1,3-benzothiazole (CID 95274723) is 2-[[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]methyl]-1,3-benzothiazole is O=[S@@](Cc1nc2ccccc2s1)Cc1ccc(F)cc1Cl.
What is the InChIKey of 2-[[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]methyl]-1,3-benzothiazole?
The InChIKey is LLZZPFUEQXZIPE-OAQYLSRUSA-N. The full InChI is InChI=1S/C15H11ClFNOS2/c16-12-7-11(17)6-5-10(12)8-21(19)9-15-18-13-3-1-2-4-14(13)20-15/h1-7H,8-9H2/t21-/m1/s1.
What are the key properties of 2-[[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]methyl]-1,3-benzothiazole?
2-[[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]methyl]-1,3-benzothiazole has a molecular weight of 339.84 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 95274723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).