2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole

C19H16N2O2S3 — CID 34965167

IUPAC2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole
SMILESCOc1ccc(-c2nc(CSc3nc4ccccc4s3)cs2)c(OC)c1
InChIInChI=1S/C19H16N2O2S3/c1-22-13-7-8-14(16(9-13)23-2)18-20-12(10-24-18)11-25-19-21-15-5-3-4-6-17(15)26-19/h3-10H,11H2,1-2H3
InChIKeySPYWTQWEKJVYFZ-UHFFFAOYSA-N
MW400.55 g/mol
LogP5.73
Rot. Bonds6

About 2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole

2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole (PubChem CID 34965167) has the molecular formula C19H16N2O2S3 and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole
PubChem CID34965167
Molecular FormulaC19H16N2O2S3
Molecular Weight400.55 g/mol
Exact Mass400.04
IUPAC Name2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole
SMILESCOc1ccc(-c2nc(CSc3nc4ccccc4s3)cs2)c(OC)c1
InChIInChI=1S/C19H16N2O2S3/c1-22-13-7-8-14(16(9-13)23-2)18-20-12(10-24-18)11-25-19-21-15-5-3-4-6-17(15)26-19/h3-10H,11H2,1-2H3
InChIKeySPYWTQWEKJVYFZ-UHFFFAOYSA-N
XLogP5.73
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 9405825
2-(2,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole
CID 55546719
3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78762954
2-(2,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole
CID 46686043
4-[(5-chloro-1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-(2,4-dimethoxyphenyl)-1,3-thiazole
CID 52644610
2-(3-methoxyphenyl)-4-[(2-methoxyphenyl)sulfanylmethyl]-1,3-thiazole
CID 52772137
[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate
CID 34967643
2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 55604444
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135644902
3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine
CID 34967212
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 7756785
2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 3734532

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole (CID 34965167) is 2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole is COc1ccc(-c2nc(CSc3nc4ccccc4s3)cs2)c(OC)c1.
What is the InChIKey of 2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
The InChIKey is SPYWTQWEKJVYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S3/c1-22-13-7-8-14(16(9-13)23-2)18-20-12(10-24-18)11-25-19-21-15-5-3-4-6-17(15)26-19/h3-10H,11H2,1-2H3.
What are the key properties of 2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole?
2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole has a molecular weight of 400.55 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 34965167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).