4-[(4-chlorophenyl)methylsulfanylmethyl]-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole

C18H14Cl3NS2 — CID 46083426

IUPAC4-[(4-chlorophenyl)methylsulfanylmethyl]-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole
SMILESClc1ccc(CSCc2csc(Cc3ccc(Cl)c(Cl)c3)n2)cc1
InChIInChI=1S/C18H14Cl3NS2/c19-14-4-1-12(2-5-14)9-23-10-15-11-24-18(22-15)8-13-3-6-16(20)17(21)7-13/h1-7,11H,8-10H2
InChIKeyRBBIXPQPPIIJQV-UHFFFAOYSA-N
MW414.81 g/mol
LogP7.13
Rot. Bonds6

About 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole

4-[(4-chlorophenyl)methylsulfanylmethyl]-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole (PubChem CID 46083426) has the molecular formula C18H14Cl3NS2 and a molecular weight of 414.81 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfanylmethyl]-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole
PubChem CID46083426
Molecular FormulaC18H14Cl3NS2
Molecular Weight414.81 g/mol
Exact Mass412.96
IUPAC Name4-[(4-chlorophenyl)methylsulfanylmethyl]-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole
SMILESClc1ccc(CSCc2csc(Cc3ccc(Cl)c(Cl)c3)n2)cc1
InChIInChI=1S/C18H14Cl3NS2/c19-14-4-1-12(2-5-14)9-23-10-15-11-24-18(22-15)8-13-3-6-16(20)17(21)7-13/h1-7,11H,8-10H2
InChIKeyRBBIXPQPPIIJQV-UHFFFAOYSA-N
XLogP7.13
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.81
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole (CID 46083426) is 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole is Clc1ccc(CSCc2csc(Cc3ccc(Cl)c(Cl)c3)n2)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole?
The InChIKey is RBBIXPQPPIIJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3NS2/c19-14-4-1-12(2-5-14)9-23-10-15-11-24-18(22-15)8-13-3-6-16(20)17(21)7-13/h1-7,11H,8-10H2.
What are the key properties of 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole?
4-[(4-chlorophenyl)methylsulfanylmethyl]-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole has a molecular weight of 414.81 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole is sourced from PubChem (CID 46083426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).