lithium;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylic acid;methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylate;hydroxide

C39H37Cl4LiN2O5S4 — CID 167692077

About lithium;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylic acid;methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylate;hydroxide

lithium;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylic acid;methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylate;hydroxide (PubChem CID 167692077) has the molecular formula C39H37Cl4LiN2O5S4 and a molecular weight of 890.75 g/mol. Its IUPAC name is lithium;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylic acid;methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylate;hydroxide.

Molecular Properties

• Compound Name: lithium;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylic acid;methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylate;hydroxide
• PubChem CID: 167692077
• Molecular Formula: C39H37Cl4LiN2O5S4
• Molecular Weight: 890.75 g/mol
• Exact Mass: 888.05
• IUPAC Name: lithium;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylic acid;methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylate;hydroxide
• SMILES: CC(C)Cc1sc(Cc2ccsc2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.COC(=O)c1sccc1Cc1nc(-c2ccc(Cl)c(Cl)c2)c(CC(C)C)s1.[Li+].[OH-]
• InChI: InChI=1S/C20H19Cl2NO2S2.C19H17Cl2NO2S2.Li.H2O/c1-11(2)8-16-18(12-4-5-14(21)15(22)9-12)23-17(27-16)10-13-6-7-26-19(13)20(24)25-3;1-10(2)7-15-17(11-3-4-13(20)14(21)8-11)22-16(26-15)9-12-5-6-25-18(12)19(23)24;;/h4-7,9,11H,8,10H2,1-3H3;3-6,8,10H,7,9H2,1-2H3,(H,23,24);;1H2/q;;+1;/p-1
• InChIKey: XCEGIANGVLLLBV-UHFFFAOYSA-M
• XLogP: 10.25
• TPSA: 119.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.75
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of lithium;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylic acid;methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylate;hydroxide?

The IUPAC name of lithium;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylic acid;methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylate;hydroxide (CID 167692077) is lithium;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylic acid;methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylate;hydroxide.

What is the SMILES notation for lithium;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylic acid;methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylate;hydroxide?

The canonical SMILES for lithium;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylic acid;methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylate;hydroxide is CC(C)Cc1sc(Cc2ccsc2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.COC(=O)c1sccc1Cc1nc(-c2ccc(Cl)c(Cl)c2)c(CC(C)C)s1.[Li+].[OH-].

What is the InChIKey of lithium;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylic acid;methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylate;hydroxide?

The InChIKey is XCEGIANGVLLLBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19Cl2NO2S2.C19H17Cl2NO2S2.Li.H2O/c1-11(2)8-16-18(12-4-5-14(21)15(22)9-12)23-17(27-16)10-13-6-7-26-19(13)20(24)25-3;1-10(2)7-15-17(11-3-4-13(20)14(21)8-11)22-16(26-15)9-12-5-6-25-18(12)19(23)24;;/h4-7,9,11H,8,10H2,1-3H3;3-6,8,10H,7,9H2,1-2H3,(H,23,24);;1H2/q;;+1;/p-1.

What are the key properties of lithium;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylic acid;methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylate;hydroxide?

lithium;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylic acid;methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylate;hydroxide has a molecular weight of 890.75 g/mol, XLogP of 10.25, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylic acid;methyl 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]methyl]thiophene-2-carboxylate;hydroxide is sourced from PubChem (CID 167692077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).