2-[4-(4-methoxyphenyl)-2-[4-(4-methoxyphenyl)-5-[2-(methylmercurio)ethynyl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]ethynyl-methylmercury

C26H20Hg2N2O2S2 — CID 12048686

IUPAC2-[4-(4-methoxyphenyl)-2-[4-(4-methoxyphenyl)-5-[2-(methylmercurio)ethynyl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]ethynyl-methylmercury
SMILESCOc1ccc(-c2nc(-c3nc(-c4ccc(OC)cc4)c(C#C[Hg]C)s3)sc2C#C[Hg]C)cc1
InChIInChI=1S/C24H14N2O2S2.2CH3.2Hg/c1-5-19-21(15-7-11-17(27-3)12-8-15)25-23(29-19)24-26-22(20(6-2)30-24)16-9-13-18(28-4)14-10-16;;;;/h7-14H,3-4H3;2*1H3;;
InChIKeyWNACKFANNFHBNA-UHFFFAOYSA-N
MW857.77 g/mol
LogP6.50
Rot. Bonds5

About 2-[4-(4-methoxyphenyl)-2-[4-(4-methoxyphenyl)-5-[2-(methylmercurio)ethynyl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]ethynyl-methylmercury

2-[4-(4-methoxyphenyl)-2-[4-(4-methoxyphenyl)-5-[2-(methylmercurio)ethynyl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]ethynyl-methylmercury (PubChem CID 12048686) has the molecular formula C26H20Hg2N2O2S2 and a molecular weight of 857.77 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-2-[4-(4-methoxyphenyl)-5-[2-(methylmercurio)ethynyl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]ethynyl-methylmercury.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-2-[4-(4-methoxyphenyl)-5-[2-(methylmercurio)ethynyl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]ethynyl-methylmercury
PubChem CID12048686
Molecular FormulaC26H20Hg2N2O2S2
Molecular Weight857.77 g/mol
Exact Mass860.04
IUPAC Name2-[4-(4-methoxyphenyl)-2-[4-(4-methoxyphenyl)-5-[2-(methylmercurio)ethynyl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]ethynyl-methylmercury
SMILESCOc1ccc(-c2nc(-c3nc(-c4ccc(OC)cc4)c(C#C[Hg]C)s3)sc2C#C[Hg]C)cc1
InChIInChI=1S/C24H14N2O2S2.2CH3.2Hg/c1-5-19-21(15-7-11-17(27-3)12-8-15)25-23(29-19)24-26-22(20(6-2)30-24)16-9-13-18(28-4)14-10-16;;;;/h7-14H,3-4H3;2*1H3;;
InChIKeyWNACKFANNFHBNA-UHFFFAOYSA-N
XLogP6.50
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.77
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxyphenyl)-2-phenyl-1,3-thiazole-5-carbonitrile
CID 12733556
4-(4-bromophenyl)-2-(4-methoxyphenyl)-5-methyl-1,3-thiazole
CID 78907377
2,4-bis(4-methoxyphenyl)-6-oxo-1,3-thiazine-5-carbonitrile
CID 13472608
2,3-bis(4-methoxyphenyl)-5,6-dimethylpyrazine
CID 14100167
4,5-bis(4-methoxyphenyl)-2H-triazole
CID 24807682
2-chloro-4-(4-methoxyphenyl)-5-methyl-1,3-thiazole
CID 62942162
5-(chloromethyl)-2-(4-methoxyphenyl)-4-phenyl-1,3-thiazole
CID 28709905
4,5-bis(4-methoxyphenyl)-2-pyridin-2-yl-1,3-thiazole
CID 15076241
2-(4-bromophenyl)-4,5-bis(4-methoxyphenyl)-1H-imidazole
CID 1101724
4,5-bis(4-methoxyphenyl)-2-propan-2-yl-1,3-thiazole
CID 13015383
4,5-bis(4-methoxyphenyl)-2-methylsulfanyl-1,3-thiazole
CID 13209670
4,5-bis(4-methoxyphenyl)-2-(4-methylphenyl)-1H-imidazole
CID 1101727

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)-2-[4-(4-methoxyphenyl)-5-[2-(methylmercurio)ethynyl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]ethynyl-methylmercury?
The IUPAC name of 2-[4-(4-methoxyphenyl)-2-[4-(4-methoxyphenyl)-5-[2-(methylmercurio)ethynyl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]ethynyl-methylmercury (CID 12048686) is 2-[4-(4-methoxyphenyl)-2-[4-(4-methoxyphenyl)-5-[2-(methylmercurio)ethynyl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]ethynyl-methylmercury.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-2-[4-(4-methoxyphenyl)-5-[2-(methylmercurio)ethynyl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]ethynyl-methylmercury?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-2-[4-(4-methoxyphenyl)-5-[2-(methylmercurio)ethynyl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]ethynyl-methylmercury is COc1ccc(-c2nc(-c3nc(-c4ccc(OC)cc4)c(C#C[Hg]C)s3)sc2C#C[Hg]C)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-2-[4-(4-methoxyphenyl)-5-[2-(methylmercurio)ethynyl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]ethynyl-methylmercury?
The InChIKey is WNACKFANNFHBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N2O2S2.2CH3.2Hg/c1-5-19-21(15-7-11-17(27-3)12-8-15)25-23(29-19)24-26-22(20(6-2)30-24)16-9-13-18(28-4)14-10-16;;;;/h7-14H,3-4H3;2*1H3;;.
What are the key properties of 2-[4-(4-methoxyphenyl)-2-[4-(4-methoxyphenyl)-5-[2-(methylmercurio)ethynyl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]ethynyl-methylmercury?
2-[4-(4-methoxyphenyl)-2-[4-(4-methoxyphenyl)-5-[2-(methylmercurio)ethynyl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]ethynyl-methylmercury has a molecular weight of 857.77 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-2-[4-(4-methoxyphenyl)-5-[2-(methylmercurio)ethynyl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]ethynyl-methylmercury is sourced from PubChem (CID 12048686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).