4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole

C21H19ClN4O2S2 — CID 30061503

IUPAC4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole
SMILESCCOc1ccc(-c2nc(CSc3n[nH]c(-c4ccc(Cl)cc4)n3)cs2)cc1OC
InChIInChI=1S/C21H19ClN4O2S2/c1-3-28-17-9-6-14(10-18(17)27-2)20-23-16(11-29-20)12-30-21-24-19(25-26-21)13-4-7-15(22)8-5-13/h4-11H,3,12H2,1-2H3,(H,24,25,26)
InChIKeyKVUKVYXRMWLZQK-UHFFFAOYSA-N
MW459.00 g/mol
LogP5.95
Rot. Bonds8

About 4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole

4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole (PubChem CID 30061503) has the molecular formula C21H19ClN4O2S2 and a molecular weight of 459.00 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole
PubChem CID30061503
Molecular FormulaC21H19ClN4O2S2
Molecular Weight459.00 g/mol
Exact Mass458.06
IUPAC Name4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole
SMILESCCOc1ccc(-c2nc(CSc3n[nH]c(-c4ccc(Cl)cc4)n3)cs2)cc1OC
InChIInChI=1S/C21H19ClN4O2S2/c1-3-28-17-9-6-14(10-18(17)27-2)20-23-16(11-29-20)12-30-21-24-19(25-26-21)13-4-7-15(22)8-5-13/h4-11H,3,12H2,1-2H3,(H,24,25,26)
InChIKeyKVUKVYXRMWLZQK-UHFFFAOYSA-N
XLogP5.95
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.00
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-chloro-5-methoxy-4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methoxy]phenyl]methyl]-2H-tetrazol-5-amine
CID 122194058
4-(4-chlorophenyl)-N-[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]-1,3-thiazol-2-amine
CID 155569231
5-(4-Chlorophenyl)-3-{[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]sulfanyl}-[1,2,4]triazolo[3,4-b][1,3]thiazole
CID 2243205
6-(4-Chlorophenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole
CID 101619809
3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 2496079
4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole
CID 7770843
2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 7901505
4-[[4-Cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazole
CID 16305057
3-[[2-(3,4-Dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine
CID 16311300
3-[[2-(2,3-Dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine
CID 16542725
3-(3,4-Dimethoxyphenyl)-5-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 16567193
3-[[2-[(4-Chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine
CID 16599950

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole (CID 30061503) is 4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole is CCOc1ccc(-c2nc(CSc3n[nH]c(-c4ccc(Cl)cc4)n3)cs2)cc1OC.
What is the InChIKey of 4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole?
The InChIKey is KVUKVYXRMWLZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S2/c1-3-28-17-9-6-14(10-18(17)27-2)20-23-16(11-29-20)12-30-21-24-19(25-26-21)13-4-7-15(22)8-5-13/h4-11H,3,12H2,1-2H3,(H,24,25,26).
What are the key properties of 4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole?
4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole has a molecular weight of 459.00 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 30061503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).