2-(2-chlorophenyl)-4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

C21H19ClN4O2S2 — CID 19724138

IUPAC2-(2-chlorophenyl)-4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESClc1ccccc1-c1nc(CSc2nnc(-c3ccco3)n2CC2CCCO2)cs1
InChIInChI=1S/C21H19ClN4O2S2/c22-17-7-2-1-6-16(17)20-23-14(12-29-20)13-30-21-25-24-19(18-8-4-10-28-18)26(21)11-15-5-3-9-27-15/h1-2,4,6-8,10,12,15H,3,5,9,11,13H2
InChIKeyGDZGHERDBFPSMH-UHFFFAOYSA-N
MW459.00 g/mol
LogP5.79
Rot. Bonds7

About 2-(2-chlorophenyl)-4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

2-(2-chlorophenyl)-4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 19724138) has the molecular formula C21H19ClN4O2S2 and a molecular weight of 459.00 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(2-chlorophenyl)-4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID19724138
Molecular FormulaC21H19ClN4O2S2
Molecular Weight459.00 g/mol
Exact Mass458.06
IUPAC Name2-(2-chlorophenyl)-4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESClc1ccccc1-c1nc(CSc2nnc(-c3ccco3)n2CC2CCCO2)cs1
InChIInChI=1S/C21H19ClN4O2S2/c22-17-7-2-1-6-16(17)20-23-14(12-29-20)13-30-21-25-24-19(18-8-4-10-28-18)26(21)11-15-5-3-9-27-15/h1-2,4,6-8,10,12,15H,3,5,9,11,13H2
InChIKeyGDZGHERDBFPSMH-UHFFFAOYSA-N
XLogP5.79
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.00
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19724137
2-(2-chlorophenyl)-4-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19726019
2-(2-chlorophenyl)-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19725378
2-(furan-2-yl)-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 55529697
2-(2-chlorophenyl)-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 7817060
3-[(3-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole
CID 17378054
4-[[5-(5-ethylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 19718369
3-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole
CID 19724032
3-(furan-2-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazole
CID 19724027
3-(furan-2-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazole
CID 19724037
2-[[5-(furan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 1155131
2-[[5-(furan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 1457232

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(2-chlorophenyl)-4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (CID 19724138) is 2-(2-chlorophenyl)-4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(2-chlorophenyl)-4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(2-chlorophenyl)-4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is Clc1ccccc1-c1nc(CSc2nnc(-c3ccco3)n2CC2CCCO2)cs1.
What is the InChIKey of 2-(2-chlorophenyl)-4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is GDZGHERDBFPSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S2/c22-17-7-2-1-6-16(17)20-23-14(12-29-20)13-30-21-25-24-19(18-8-4-10-28-18)26(21)11-15-5-3-9-27-15/h1-2,4,6-8,10,12,15H,3,5,9,11,13H2.
What are the key properties of 2-(2-chlorophenyl)-4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
2-(2-chlorophenyl)-4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 459.00 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 19724138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).