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

C25H22N4O3S2 — CID 37104169

IUPAC2-(2,3-dimethoxyphenyl)-4-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCOc1cccc(-c2nc(CSc3nnc(-c4ccoc4C)n3-c3ccccc3)cs2)c1OC
InChIInChI=1S/C25H22N4O3S2/c1-16-19(12-13-32-16)23-27-28-25(29(23)18-8-5-4-6-9-18)34-15-17-14-33-24(26-17)20-10-7-11-21(30-2)22(20)31-3/h4-14H,15H2,1-3H3
InChIKeyNIBFXEHIYQRNBO-UHFFFAOYSA-N
MW490.61 g/mol
LogP6.27
Rot. Bonds8

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

2-(2,3-dimethoxyphenyl)-4-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 37104169) has the molecular formula C25H22N4O3S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 2-(2,3-dimethoxyphenyl)-4-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(2,3-dimethoxyphenyl)-4-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID37104169
Molecular FormulaC25H22N4O3S2
Molecular Weight490.61 g/mol
Exact Mass490.11
IUPAC Name2-(2,3-dimethoxyphenyl)-4-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCOc1cccc(-c2nc(CSc3nnc(-c4ccoc4C)n3-c3ccccc3)cs2)c1OC
InChIInChI=1S/C25H22N4O3S2/c1-16-19(12-13-32-16)23-27-28-25(29(23)18-8-5-4-6-9-18)34-15-17-14-33-24(26-17)20-10-7-11-21(30-2)22(20)31-3/h4-14H,15H2,1-3H3
InChIKeyNIBFXEHIYQRNBO-UHFFFAOYSA-N
XLogP6.27
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-(2,3-dimethoxyphenyl)-4-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 46610117
2-(2,3-dimethoxyphenyl)-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazole
CID 17409525
2-(2,3-dimethoxyphenyl)-4-[(2-methylphenyl)sulfanylmethyl]-1,3-thiazole
CID 52728170
3-(4-tert-butylphenyl)-5-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 29437569
2-(2,3-dimethoxyphenyl)-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,3-thiazole
CID 46683827
2-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 29408926
2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
CID 40567723
4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole
CID 17448680
2-(2,3-dimethoxyphenyl)-4-(naphthalen-2-ylsulfanylmethyl)-1,3-thiazole
CID 7403150
4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole
CID 16515730
4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19730417
4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-thiazole
CID 47094257

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethoxyphenyl)-4-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(2,3-dimethoxyphenyl)-4-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (CID 37104169) is 2-(2,3-dimethoxyphenyl)-4-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(2,3-dimethoxyphenyl)-4-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(2,3-dimethoxyphenyl)-4-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is COc1cccc(-c2nc(CSc3nnc(-c4ccoc4C)n3-c3ccccc3)cs2)c1OC.
What is the InChIKey of 2-(2,3-dimethoxyphenyl)-4-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is NIBFXEHIYQRNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S2/c1-16-19(12-13-32-16)23-27-28-25(29(23)18-8-5-4-6-9-18)34-15-17-14-33-24(26-17)20-10-7-11-21(30-2)22(20)31-3/h4-14H,15H2,1-3H3.
What are the key properties of 2-(2,3-dimethoxyphenyl)-4-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
2-(2,3-dimethoxyphenyl)-4-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 490.61 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethoxyphenyl)-4-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 37104169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).