lithium;3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoic acid;methyl 3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoate;hydroxide

C35H25Cl4LiN2O5S2 — CID 167699633

IUPAClithium;3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoic acid;methyl 3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoate;hydroxide
SMILESCOC(=O)c1cccc(-c2nc(Cc3ccc(Cl)c(Cl)c3)cs2)c1.O=C(O)c1cccc(-c2nc(Cc3ccc(Cl)c(Cl)c3)cs2)c1.[Li+].[OH-]
InChIInChI=1S/C18H13Cl2NO2S.C17H11Cl2NO2S.Li.H2O/c1-23-18(22)13-4-2-3-12(9-13)17-21-14(10-24-17)7-11-5-6-15(19)16(20)8-11;18-14-5-4-10(7-15(14)19)6-13-9-23-16(20-13)11-2-1-3-12(8-11)17(21)22;;/h2-6,8-10H,7H2,1H3;1-5,7-9H,6H2,(H,21,22);;1H2/q;;+1;/p-1
InChIKeyYEGVLXPONBSHTB-UHFFFAOYSA-M
MW766.48 g/mol
LogP7.73
Rot. Bonds8

About lithium;3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoic acid;methyl 3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoate;hydroxide

lithium;3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoic acid;methyl 3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoate;hydroxide (PubChem CID 167699633) has the molecular formula C35H25Cl4LiN2O5S2 and a molecular weight of 766.48 g/mol. Its IUPAC name is lithium;3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoic acid;methyl 3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoate;hydroxide.

Molecular Properties

Compound Namelithium;3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoic acid;methyl 3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoate;hydroxide
PubChem CID167699633
Molecular FormulaC35H25Cl4LiN2O5S2
Molecular Weight766.48 g/mol
Exact Mass764.01
IUPAC Namelithium;3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoic acid;methyl 3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoate;hydroxide
SMILESCOC(=O)c1cccc(-c2nc(Cc3ccc(Cl)c(Cl)c3)cs2)c1.O=C(O)c1cccc(-c2nc(Cc3ccc(Cl)c(Cl)c3)cs2)c1.[Li+].[OH-]
InChIInChI=1S/C18H13Cl2NO2S.C17H11Cl2NO2S.Li.H2O/c1-23-18(22)13-4-2-3-12(9-13)17-21-14(10-24-17)7-11-5-6-15(19)16(20)8-11;18-14-5-4-10(7-15(14)19)6-13-9-23-16(20-13)11-2-1-3-12(8-11)17(21)22;;/h2-6,8-10H,7H2,1H3;1-5,7-9H,6H2,(H,21,22);;1H2/q;;+1;/p-1
InChIKeyYEGVLXPONBSHTB-UHFFFAOYSA-M
XLogP7.73
TPSA119.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.48
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of lithium;3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoic acid;methyl 3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoate;hydroxide?
The IUPAC name of lithium;3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoic acid;methyl 3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoate;hydroxide (CID 167699633) is lithium;3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoic acid;methyl 3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoate;hydroxide.
What is the SMILES notation for lithium;3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoic acid;methyl 3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoate;hydroxide?
The canonical SMILES for lithium;3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoic acid;methyl 3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoate;hydroxide is COC(=O)c1cccc(-c2nc(Cc3ccc(Cl)c(Cl)c3)cs2)c1.O=C(O)c1cccc(-c2nc(Cc3ccc(Cl)c(Cl)c3)cs2)c1.[Li+].[OH-].
What is the InChIKey of lithium;3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoic acid;methyl 3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoate;hydroxide?
The InChIKey is YEGVLXPONBSHTB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13Cl2NO2S.C17H11Cl2NO2S.Li.H2O/c1-23-18(22)13-4-2-3-12(9-13)17-21-14(10-24-17)7-11-5-6-15(19)16(20)8-11;18-14-5-4-10(7-15(14)19)6-13-9-23-16(20-13)11-2-1-3-12(8-11)17(21)22;;/h2-6,8-10H,7H2,1H3;1-5,7-9H,6H2,(H,21,22);;1H2/q;;+1;/p-1.
What are the key properties of lithium;3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoic acid;methyl 3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoate;hydroxide?
lithium;3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoic acid;methyl 3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoate;hydroxide has a molecular weight of 766.48 g/mol, XLogP of 7.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoic acid;methyl 3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoate;hydroxide is sourced from PubChem (CID 167699633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).