2-(4-ethoxy-3-methoxyphenyl)-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

C21H22N4O2S3 — CID 16511439

IUPAC2-(4-ethoxy-3-methoxyphenyl)-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCCOc1ccc(-c2nc(CSc3nnc(Cc4cccs4)n3C)cs2)cc1OC
InChIInChI=1S/C21H22N4O2S3/c1-4-27-17-8-7-14(10-18(17)26-3)20-22-15(12-29-20)13-30-21-24-23-19(25(21)2)11-16-6-5-9-28-16/h5-10,12H,4,11,13H2,1-3H3
InChIKeySPIDGNQHZSLRLV-UHFFFAOYSA-N
MW458.63 g/mol
LogP5.29
Rot. Bonds9

About 2-(4-ethoxy-3-methoxyphenyl)-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

2-(4-ethoxy-3-methoxyphenyl)-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 16511439) has the molecular formula C21H22N4O2S3 and a molecular weight of 458.63 g/mol. Its IUPAC name is 2-(4-ethoxy-3-methoxyphenyl)-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(4-ethoxy-3-methoxyphenyl)-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID16511439
Molecular FormulaC21H22N4O2S3
Molecular Weight458.63 g/mol
Exact Mass458.09
IUPAC Name2-(4-ethoxy-3-methoxyphenyl)-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCCOc1ccc(-c2nc(CSc3nnc(Cc4cccs4)n3C)cs2)cc1OC
InChIInChI=1S/C21H22N4O2S3/c1-4-27-17-8-7-14(10-18(17)26-3)20-22-15(12-29-20)13-30-21-24-23-19(25(21)2)11-16-6-5-9-28-16/h5-10,12H,4,11,13H2,1-3H3
InChIKeySPIDGNQHZSLRLV-UHFFFAOYSA-N
XLogP5.29
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-(4-ethoxy-3-methoxyphenyl)-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 37061583
1-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 30050974
2-(4-ethoxy-3-methoxyphenyl)-4-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazole
CID 55996511
4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole
CID 31279243
3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 112786114
3-[3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 33224351
4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 7995484
2-(4-chlorophenyl)-5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 30051927
2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole
CID 16603650
4-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole
CID 16539520
2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
CID 31279273
4-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19731044

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-3-methoxyphenyl)-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(4-ethoxy-3-methoxyphenyl)-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (CID 16511439) is 2-(4-ethoxy-3-methoxyphenyl)-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(4-ethoxy-3-methoxyphenyl)-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(4-ethoxy-3-methoxyphenyl)-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is CCOc1ccc(-c2nc(CSc3nnc(Cc4cccs4)n3C)cs2)cc1OC.
What is the InChIKey of 2-(4-ethoxy-3-methoxyphenyl)-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is SPIDGNQHZSLRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S3/c1-4-27-17-8-7-14(10-18(17)26-3)20-22-15(12-29-20)13-30-21-24-23-19(25(21)2)11-16-6-5-9-28-16/h5-10,12H,4,11,13H2,1-3H3.
What are the key properties of 2-(4-ethoxy-3-methoxyphenyl)-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
2-(4-ethoxy-3-methoxyphenyl)-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 458.63 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-3-methoxyphenyl)-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 16511439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).