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

C23H17FN4OS3 — CID 123614313

IUPAC2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCOc1ccccc1-n1c(SCc2csc(-c3ccc(F)cc3)n2)nnc1-c1cccs1
InChIInChI=1S/C23H17FN4OS3/c1-29-19-6-3-2-5-18(19)28-21(20-7-4-12-30-20)26-27-23(28)32-14-17-13-31-22(25-17)15-8-10-16(24)11-9-15/h2-13H,14H2,1H3
InChIKeyGXAONIZOCVZBFH-UHFFFAOYSA-N
MW480.62 g/mol
LogP6.56
Rot. Bonds7

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

2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 123614313) has the molecular formula C23H17FN4OS3 and a molecular weight of 480.62 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID123614313
Molecular FormulaC23H17FN4OS3
Molecular Weight480.62 g/mol
Exact Mass480.05
IUPAC Name2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCOc1ccccc1-n1c(SCc2csc(-c3ccc(F)cc3)n2)nnc1-c1cccs1
InChIInChI=1S/C23H17FN4OS3/c1-29-19-6-3-2-5-18(19)28-21(20-7-4-12-30-20)26-27-23(28)32-14-17-13-31-22(25-17)15-8-10-16(24)11-9-15/h2-13H,14H2,1H3
InChIKeyGXAONIZOCVZBFH-UHFFFAOYSA-N
XLogP6.56
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (CID 123614313) is 2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is COc1ccccc1-n1c(SCc2csc(-c3ccc(F)cc3)n2)nnc1-c1cccs1.
What is the InChIKey of 2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is GXAONIZOCVZBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4OS3/c1-29-19-6-3-2-5-18(19)28-21(20-7-4-12-30-20)26-27-23(28)32-14-17-13-31-22(25-17)15-8-10-16(24)11-9-15/h2-13H,14H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 480.62 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 123614313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).