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

C22H15ClN4OS3 — CID 18708862

IUPAC4-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole
SMILESCOc1ccc(-n2c(Sc3nc(-c4ccc(Cl)cc4)cs3)nnc2-c2cccs2)cc1
InChIInChI=1S/C22H15ClN4OS3/c1-28-17-10-8-16(9-11-17)27-20(19-3-2-12-29-19)25-26-21(27)31-22-24-18(13-30-22)14-4-6-15(23)7-5-14/h2-13H,1H3
InChIKeyWMMBDBQHPJMIMX-UHFFFAOYSA-N
MW483.04 g/mol
LogP6.93
Rot. Bonds6

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

4-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole (PubChem CID 18708862) has the molecular formula C22H15ClN4OS3 and a molecular weight of 483.04 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole
PubChem CID18708862
Molecular FormulaC22H15ClN4OS3
Molecular Weight483.04 g/mol
Exact Mass482.01
IUPAC Name4-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole
SMILESCOc1ccc(-n2c(Sc3nc(-c4ccc(Cl)cc4)cs3)nnc2-c2cccs2)cc1
InChIInChI=1S/C22H15ClN4OS3/c1-28-17-10-8-16(9-11-17)27-20(19-3-2-12-29-19)25-26-21(27)31-22-24-18(13-30-22)14-4-6-15(23)7-5-14/h2-13H,1H3
InChIKeyWMMBDBQHPJMIMX-UHFFFAOYSA-N
XLogP6.93
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.04
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole?
The IUPAC name of 4-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole (CID 18708862) is 4-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole?
The canonical SMILES for 4-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole is COc1ccc(-n2c(Sc3nc(-c4ccc(Cl)cc4)cs3)nnc2-c2cccs2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole?
The InChIKey is WMMBDBQHPJMIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4OS3/c1-28-17-10-8-16(9-11-17)27-20(19-3-2-12-29-19)25-26-21(27)31-22-24-18(13-30-22)14-4-6-15(23)7-5-14/h2-13H,1H3.
What are the key properties of 4-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole?
4-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole has a molecular weight of 483.04 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole is sourced from PubChem (CID 18708862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).