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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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).