2-[(2-chloro-4-fluorophenyl)methyl]-4-[(2,6-dichlorophenyl)sulfanylmethyl]-1,3-thiazole

C17H11Cl3FNS2 — CID 46083299

IUPAC2-[(2-chloro-4-fluorophenyl)methyl]-4-[(2,6-dichlorophenyl)sulfanylmethyl]-1,3-thiazole
SMILESFc1ccc(Cc2nc(CSc3c(Cl)cccc3Cl)cs2)c(Cl)c1
InChIInChI=1S/C17H11Cl3FNS2/c18-13-2-1-3-14(19)17(13)24-9-12-8-23-16(22-12)6-10-4-5-11(21)7-15(10)20/h1-5,7-8H,6,9H2
InChIKeyZOSADBSVFZMABT-UHFFFAOYSA-N
MW418.77 g/mol
LogP7.13
Rot. Bonds5

About 2-[(2-chloro-4-fluorophenyl)methyl]-4-[(2,6-dichlorophenyl)sulfanylmethyl]-1,3-thiazole

2-[(2-chloro-4-fluorophenyl)methyl]-4-[(2,6-dichlorophenyl)sulfanylmethyl]-1,3-thiazole (PubChem CID 46083299) has the molecular formula C17H11Cl3FNS2 and a molecular weight of 418.77 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]-4-[(2,6-dichlorophenyl)sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl]-4-[(2,6-dichlorophenyl)sulfanylmethyl]-1,3-thiazole
PubChem CID46083299
Molecular FormulaC17H11Cl3FNS2
Molecular Weight418.77 g/mol
Exact Mass416.94
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl]-4-[(2,6-dichlorophenyl)sulfanylmethyl]-1,3-thiazole
SMILESFc1ccc(Cc2nc(CSc3c(Cl)cccc3Cl)cs2)c(Cl)c1
InChIInChI=1S/C17H11Cl3FNS2/c18-13-2-1-3-14(19)17(13)24-9-12-8-23-16(22-12)6-10-4-5-11(21)7-15(10)20/h1-5,7-8H,6,9H2
InChIKeyZOSADBSVFZMABT-UHFFFAOYSA-N
XLogP7.13
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.77
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-4-[(2,6-dichlorophenyl)sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-4-[(2,6-dichlorophenyl)sulfanylmethyl]-1,3-thiazole (CID 46083299) is 2-[(2-chloro-4-fluorophenyl)methyl]-4-[(2,6-dichlorophenyl)sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl]-4-[(2,6-dichlorophenyl)sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]-4-[(2,6-dichlorophenyl)sulfanylmethyl]-1,3-thiazole is Fc1ccc(Cc2nc(CSc3c(Cl)cccc3Cl)cs2)c(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]-4-[(2,6-dichlorophenyl)sulfanylmethyl]-1,3-thiazole?
The InChIKey is ZOSADBSVFZMABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3FNS2/c18-13-2-1-3-14(19)17(13)24-9-12-8-23-16(22-12)6-10-4-5-11(21)7-15(10)20/h1-5,7-8H,6,9H2.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]-4-[(2,6-dichlorophenyl)sulfanylmethyl]-1,3-thiazole?
2-[(2-chloro-4-fluorophenyl)methyl]-4-[(2,6-dichlorophenyl)sulfanylmethyl]-1,3-thiazole has a molecular weight of 418.77 g/mol, XLogP of 7.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl]-4-[(2,6-dichlorophenyl)sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 46083299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).