2-(3,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole

C21H19N3O2S2 — CID 35039852

IUPAC2-(3,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole
SMILESCOc1ccc(-c2nc(CSc3ncc(-c4ccccc4)[nH]3)cs2)cc1OC
InChIInChI=1S/C21H19N3O2S2/c1-25-18-9-8-15(10-19(18)26-2)20-23-16(12-27-20)13-28-21-22-11-17(24-21)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3,(H,22,24)
InChIKeyXUWNSITZDLDASG-UHFFFAOYSA-N
MW409.54 g/mol
LogP5.51
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole

2-(3,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole (PubChem CID 35039852) has the molecular formula C21H19N3O2S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole
PubChem CID35039852
Molecular FormulaC21H19N3O2S2
Molecular Weight409.54 g/mol
Exact Mass409.09
IUPAC Name2-(3,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole
SMILESCOc1ccc(-c2nc(CSc3ncc(-c4ccccc4)[nH]3)cs2)cc1OC
InChIInChI=1S/C21H19N3O2S2/c1-25-18-9-8-15(10-19(18)26-2)20-23-16(12-27-20)13-28-21-22-11-17(24-21)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3,(H,22,24)
InChIKeyXUWNSITZDLDASG-UHFFFAOYSA-N
XLogP5.51
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.54
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole
CID 55546719
4-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole
CID 16539520
4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 18228999
2-(3,4-dimethoxyphenyl)-4-[(2,3,5,6-tetramethylphenyl)sulfanylmethyl]-1,3-thiazole
CID 7468441
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)-4-phenyl-1,3-thiazole
CID 1147052
2-(3-methoxyphenyl)-4-[(2-methoxyphenyl)sulfanylmethyl]-1,3-thiazole
CID 52772137
5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)-1,3,4-thiadiazol-2-amine
CID 16575989
2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 31460895
2-(4-ethoxy-3-methoxyphenyl)-4-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 55518748
2-(3,4-dimethoxyphenyl)-4-propyl-1,3-thiazole
CID 112692422
4-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 34512877

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole (CID 35039852) is 2-(3,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole is COc1ccc(-c2nc(CSc3ncc(-c4ccccc4)[nH]3)cs2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole?
The InChIKey is XUWNSITZDLDASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S2/c1-25-18-9-8-15(10-19(18)26-2)20-23-16(12-27-20)13-28-21-22-11-17(24-21)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3,(H,22,24).
What are the key properties of 2-(3,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole?
2-(3,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole has a molecular weight of 409.54 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 35039852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).