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

C22H21ClN4O2S2 — CID 19726019

IUPAC2-(2-chlorophenyl)-4-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCc1occc1-c1nnc(SCc2csc(-c3ccccc3Cl)n2)n1CC1CCCO1
InChIInChI=1S/C22H21ClN4O2S2/c1-14-17(8-10-28-14)20-25-26-22(27(20)11-16-5-4-9-29-16)31-13-15-12-30-21(24-15)18-6-2-3-7-19(18)23/h2-3,6-8,10,12,16H,4-5,9,11,13H2,1H3
InChIKeyUTBYTKKZAZJISQ-UHFFFAOYSA-N
MW473.02 g/mol
LogP6.09
Rot. Bonds7

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

2-(2-chlorophenyl)-4-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 19726019) has the molecular formula C22H21ClN4O2S2 and a molecular weight of 473.02 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(2-chlorophenyl)-4-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID19726019
Molecular FormulaC22H21ClN4O2S2
Molecular Weight473.02 g/mol
Exact Mass472.08
IUPAC Name2-(2-chlorophenyl)-4-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCc1occc1-c1nnc(SCc2csc(-c3ccccc3Cl)n2)n1CC1CCCO1
InChIInChI=1S/C22H21ClN4O2S2/c1-14-17(8-10-28-14)20-25-26-22(27(20)11-16-5-4-9-29-16)31-13-15-12-30-21(24-15)18-6-2-3-7-19(18)23/h2-3,6-8,10,12,16H,4-5,9,11,13H2,1H3
InChIKeyUTBYTKKZAZJISQ-UHFFFAOYSA-N
XLogP6.09
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.02
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2-chlorophenyl)-4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19724138
2-(2-chlorophenyl)-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19725378
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
4-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19724137
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-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3213556
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3501497
4-[[5-(5-ethylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
CID 19718370
N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19725994
4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-thiazole
CID 47094257
2-[[5-(2-methylfuran-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7390923
2-(2-chlorophenyl)-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 7817060

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-4-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 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) is 2-(2-chlorophenyl)-4-[[5-(2-methylfuran-3-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-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(2-chlorophenyl)-4-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is Cc1occc1-c1nnc(SCc2csc(-c3ccccc3Cl)n2)n1CC1CCCO1.
What is the InChIKey of 2-(2-chlorophenyl)-4-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is UTBYTKKZAZJISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S2/c1-14-17(8-10-28-14)20-25-26-22(27(20)11-16-5-4-9-29-16)31-13-15-12-30-21(24-15)18-6-2-3-7-19(18)23/h2-3,6-8,10,12,16H,4-5,9,11,13H2,1H3.
What are the key properties of 2-(2-chlorophenyl)-4-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
2-(2-chlorophenyl)-4-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 473.02 g/mol, XLogP of 6.09, 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-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 19726019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).