4-(benzylsulfanylmethyl)-2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazole

C18H15ClFNS2 — CID 46083198

IUPAC4-(benzylsulfanylmethyl)-2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazole
SMILESFc1ccc(Cc2nc(CSCc3ccccc3)cs2)c(Cl)c1
InChIInChI=1S/C18H15ClFNS2/c19-17-9-15(20)7-6-14(17)8-18-21-16(12-23-18)11-22-10-13-4-2-1-3-5-13/h1-7,9,12H,8,10-11H2
InChIKeyGBOMOFZPVLVJDO-UHFFFAOYSA-N
MW363.91 g/mol
LogP5.96
Rot. Bonds6

About 4-(benzylsulfanylmethyl)-2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazole

4-(benzylsulfanylmethyl)-2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazole (PubChem CID 46083198) has the molecular formula C18H15ClFNS2 and a molecular weight of 363.91 g/mol. Its IUPAC name is 4-(benzylsulfanylmethyl)-2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(benzylsulfanylmethyl)-2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazole
PubChem CID46083198
Molecular FormulaC18H15ClFNS2
Molecular Weight363.91 g/mol
Exact Mass363.03
IUPAC Name4-(benzylsulfanylmethyl)-2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazole
SMILESFc1ccc(Cc2nc(CSCc3ccccc3)cs2)c(Cl)c1
InChIInChI=1S/C18H15ClFNS2/c19-17-9-15(20)7-6-14(17)8-18-21-16(12-23-18)11-22-10-13-4-2-1-3-5-13/h1-7,9,12H,8,10-11H2
InChIKeyGBOMOFZPVLVJDO-UHFFFAOYSA-N
XLogP5.96
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.91
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chloro-4-fluorophenyl)methyl]-4-[(2,6-dichlorophenyl)sulfanylmethyl]-1,3-thiazole
CID 46083299
4-[(4-chlorophenyl)methylsulfanylmethyl]-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole
CID 46083426
2-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]aniline
CID 63034051
2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-methoxy-1,3-benzothiazole
CID 46083307
2-[(2-chloro-4-fluorophenyl)methyl]-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole
CID 24720346
2-[(3,4-dichlorophenyl)methyl]-4-[(4-methoxyphenyl)methylsulfanylmethyl]-1,3-thiazole
CID 46083357
4-(chloromethyl)-2-[(3-fluorophenyl)methyl]-1,3-thiazole
CID 61221053
[2-[(2,4-difluorophenyl)methyl]-1,3-thiazol-4-yl]methanamine
CID 64559869
[2-(benzylsulfanylmethyl)-5-fluorophenyl]methanamine
CID 55172896
2-(2,6-difluorophenyl)-4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazole
CID 46083256
4-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]benzonitrile
CID 134058069
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(3,5-difluorophenyl)acetamide
CID 86284851

Frequently Asked Questions

What is the IUPAC name of 4-(benzylsulfanylmethyl)-2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazole?
The IUPAC name of 4-(benzylsulfanylmethyl)-2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazole (CID 46083198) is 4-(benzylsulfanylmethyl)-2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazole.
What is the SMILES notation for 4-(benzylsulfanylmethyl)-2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazole?
The canonical SMILES for 4-(benzylsulfanylmethyl)-2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazole is Fc1ccc(Cc2nc(CSCc3ccccc3)cs2)c(Cl)c1.
What is the InChIKey of 4-(benzylsulfanylmethyl)-2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazole?
The InChIKey is GBOMOFZPVLVJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNS2/c19-17-9-15(20)7-6-14(17)8-18-21-16(12-23-18)11-22-10-13-4-2-1-3-5-13/h1-7,9,12H,8,10-11H2.
What are the key properties of 4-(benzylsulfanylmethyl)-2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazole?
4-(benzylsulfanylmethyl)-2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazole has a molecular weight of 363.91 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylsulfanylmethyl)-2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazole is sourced from PubChem (CID 46083198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).