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

C19H17Cl2NOS2 — CID 46083357

IUPAC2-[(3,4-dichlorophenyl)methyl]-4-[(4-methoxyphenyl)methylsulfanylmethyl]-1,3-thiazole
SMILESCOc1ccc(CSCc2csc(Cc3ccc(Cl)c(Cl)c3)n2)cc1
InChIInChI=1S/C19H17Cl2NOS2/c1-23-16-5-2-13(3-6-16)10-24-11-15-12-25-19(22-15)9-14-4-7-17(20)18(21)8-14/h2-8,12H,9-11H2,1H3
InChIKeyMXHSLNWASPNTDH-UHFFFAOYSA-N
MW410.39 g/mol
LogP6.48
Rot. Bonds7

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

2-[(3,4-dichlorophenyl)methyl]-4-[(4-methoxyphenyl)methylsulfanylmethyl]-1,3-thiazole (PubChem CID 46083357) has the molecular formula C19H17Cl2NOS2 and a molecular weight of 410.39 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl]-4-[(4-methoxyphenyl)methylsulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl]-4-[(4-methoxyphenyl)methylsulfanylmethyl]-1,3-thiazole
PubChem CID46083357
Molecular FormulaC19H17Cl2NOS2
Molecular Weight410.39 g/mol
Exact Mass409.01
IUPAC Name2-[(3,4-dichlorophenyl)methyl]-4-[(4-methoxyphenyl)methylsulfanylmethyl]-1,3-thiazole
SMILESCOc1ccc(CSCc2csc(Cc3ccc(Cl)c(Cl)c3)n2)cc1
InChIInChI=1S/C19H17Cl2NOS2/c1-23-16-5-2-13(3-6-16)10-24-11-15-12-25-19(22-15)9-14-4-7-17(20)18(21)8-14/h2-8,12H,9-11H2,1H3
InChIKeyMXHSLNWASPNTDH-UHFFFAOYSA-N
XLogP6.48
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.39
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-chlorophenyl)methylsulfanylmethyl]-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole
CID 46083426
4-(3-chloropropyl)-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole
CID 113369403
2-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]ethanol
CID 94268207
2-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 46083444
4-(chloromethyl)-2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole
CID 60863894
4-(benzylsulfanylmethyl)-2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazole
CID 46083198
2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 46435510
1-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]propan-2-one
CID 115089349
2-[(4-chlorophenyl)methyl]-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 46445372
N-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]-N-methylpentan-1-amine
CID 91633877
4-(3-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-1,3-thiazole
CID 84567479
4-[(2,6-dichlorophenyl)sulfanylmethyl]-2-[(4-methylphenyl)methyl]-1,3-thiazole
CID 46083520

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-4-[(4-methoxyphenyl)methylsulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-4-[(4-methoxyphenyl)methylsulfanylmethyl]-1,3-thiazole (CID 46083357) is 2-[(3,4-dichlorophenyl)methyl]-4-[(4-methoxyphenyl)methylsulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl]-4-[(4-methoxyphenyl)methylsulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl]-4-[(4-methoxyphenyl)methylsulfanylmethyl]-1,3-thiazole is COc1ccc(CSCc2csc(Cc3ccc(Cl)c(Cl)c3)n2)cc1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl]-4-[(4-methoxyphenyl)methylsulfanylmethyl]-1,3-thiazole?
The InChIKey is MXHSLNWASPNTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NOS2/c1-23-16-5-2-13(3-6-16)10-24-11-15-12-25-19(22-15)9-14-4-7-17(20)18(21)8-14/h2-8,12H,9-11H2,1H3.
What are the key properties of 2-[(3,4-dichlorophenyl)methyl]-4-[(4-methoxyphenyl)methylsulfanylmethyl]-1,3-thiazole?
2-[(3,4-dichlorophenyl)methyl]-4-[(4-methoxyphenyl)methylsulfanylmethyl]-1,3-thiazole has a molecular weight of 410.39 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl]-4-[(4-methoxyphenyl)methylsulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 46083357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).