2-(3,4-dimethoxyphenyl)-4-[(2,3,5,6-tetramethylphenyl)sulfanylmethyl]-1,3-thiazole

C22H25NO2S2 — CID 7468441

IUPAC2-(3,4-dimethoxyphenyl)-4-[(2,3,5,6-tetramethylphenyl)sulfanylmethyl]-1,3-thiazole
SMILESCOc1ccc(-c2nc(CSc3c(C)c(C)cc(C)c3C)cs2)cc1OC
InChIInChI=1S/C22H25NO2S2/c1-13-9-14(2)16(4)21(15(13)3)26-11-18-12-27-22(23-18)17-7-8-19(24-5)20(10-17)25-6/h7-10,12H,11H2,1-6H3
InChIKeyCHKUZINKLBURGW-UHFFFAOYSA-N
MW399.58 g/mol
LogP6.35
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-4-[(2,3,5,6-tetramethylphenyl)sulfanylmethyl]-1,3-thiazole

2-(3,4-dimethoxyphenyl)-4-[(2,3,5,6-tetramethylphenyl)sulfanylmethyl]-1,3-thiazole (PubChem CID 7468441) has the molecular formula C22H25NO2S2 and a molecular weight of 399.58 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-4-[(2,3,5,6-tetramethylphenyl)sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-4-[(2,3,5,6-tetramethylphenyl)sulfanylmethyl]-1,3-thiazole
PubChem CID7468441
Molecular FormulaC22H25NO2S2
Molecular Weight399.58 g/mol
Exact Mass399.13
IUPAC Name2-(3,4-dimethoxyphenyl)-4-[(2,3,5,6-tetramethylphenyl)sulfanylmethyl]-1,3-thiazole
SMILESCOc1ccc(-c2nc(CSc3c(C)c(C)cc(C)c3C)cs2)cc1OC
InChIInChI=1S/C22H25NO2S2/c1-13-9-14(2)16(4)21(15(13)3)26-11-18-12-27-22(23-18)17-7-8-19(24-5)20(10-17)25-6/h7-10,12H,11H2,1-6H3
InChIKeyCHKUZINKLBURGW-UHFFFAOYSA-N
XLogP6.35
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 31460895
2-(3,4-dimethoxyphenyl)-4-propyl-1,3-thiazole
CID 112692422
2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
CID 31279273
2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 38843875
2-(3,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole
CID 35039852
2-(3,4-dimethoxyphenyl)-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 31280363
4-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19731044
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235380
N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 60640937
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 8804426
4-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole
CID 46694323
N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]cyclooctanamine
CID 8558646

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-4-[(2,3,5,6-tetramethylphenyl)sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-4-[(2,3,5,6-tetramethylphenyl)sulfanylmethyl]-1,3-thiazole (CID 7468441) is 2-(3,4-dimethoxyphenyl)-4-[(2,3,5,6-tetramethylphenyl)sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-4-[(2,3,5,6-tetramethylphenyl)sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-4-[(2,3,5,6-tetramethylphenyl)sulfanylmethyl]-1,3-thiazole is COc1ccc(-c2nc(CSc3c(C)c(C)cc(C)c3C)cs2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-4-[(2,3,5,6-tetramethylphenyl)sulfanylmethyl]-1,3-thiazole?
The InChIKey is CHKUZINKLBURGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2S2/c1-13-9-14(2)16(4)21(15(13)3)26-11-18-12-27-22(23-18)17-7-8-19(24-5)20(10-17)25-6/h7-10,12H,11H2,1-6H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-4-[(2,3,5,6-tetramethylphenyl)sulfanylmethyl]-1,3-thiazole?
2-(3,4-dimethoxyphenyl)-4-[(2,3,5,6-tetramethylphenyl)sulfanylmethyl]-1,3-thiazole has a molecular weight of 399.58 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-4-[(2,3,5,6-tetramethylphenyl)sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 7468441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).