lithium;2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoic acid;methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoate;hydroxide

C41H39Cl4LiN4O5S4 — CID 167660812

IUPAClithium;2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoic acid;methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoate;hydroxide
SMILESCOC(=O)C(CNc1nc(-c2ccc(Cl)c(Cl)c2)c(SC)s1)Cc1ccccc1.CSc1sc(NCC(Cc2ccccc2)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.[Li+].[OH-]
InChIInChI=1S/C21H20Cl2N2O2S2.C20H18Cl2N2O2S2.Li.H2O/c1-27-19(26)15(10-13-6-4-3-5-7-13)12-24-21-25-18(20(28-2)29-21)14-8-9-16(22)17(23)11-14;1-27-19-17(13-7-8-15(21)16(22)10-13)24-20(28-19)23-11-14(18(25)26)9-12-5-3-2-4-6-12;;/h3-9,11,15H,10,12H2,1-2H3,(H,24,25);2-8,10,14H,9,11H2,1H3,(H,23,24)(H,25,26);;1H2/q;;+1;/p-1
InChIKeyRXWUDIBRJNSDHE-UHFFFAOYSA-M
MW944.81 g/mol
LogP9.30
Rot. Bonds16

About lithium;2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoic acid;methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoate;hydroxide

lithium;2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoic acid;methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoate;hydroxide (PubChem CID 167660812) has the molecular formula C41H39Cl4LiN4O5S4 and a molecular weight of 944.81 g/mol. Its IUPAC name is lithium;2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoic acid;methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoate;hydroxide.

Molecular Properties

Compound Namelithium;2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoic acid;methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoate;hydroxide
PubChem CID167660812
Molecular FormulaC41H39Cl4LiN4O5S4
Molecular Weight944.81 g/mol
Exact Mass942.07
IUPAC Namelithium;2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoic acid;methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoate;hydroxide
SMILESCOC(=O)C(CNc1nc(-c2ccc(Cl)c(Cl)c2)c(SC)s1)Cc1ccccc1.CSc1sc(NCC(Cc2ccccc2)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.[Li+].[OH-]
InChIInChI=1S/C21H20Cl2N2O2S2.C20H18Cl2N2O2S2.Li.H2O/c1-27-19(26)15(10-13-6-4-3-5-7-13)12-24-21-25-18(20(28-2)29-21)14-8-9-16(22)17(23)11-14;1-27-19-17(13-7-8-15(21)16(22)10-13)24-20(28-19)23-11-14(18(25)26)9-12-5-3-2-4-6-12;;/h3-9,11,15H,10,12H2,1-2H3,(H,24,25);2-8,10,14H,9,11H2,1H3,(H,23,24)(H,25,26);;1H2/q;;+1;/p-1
InChIKeyRXWUDIBRJNSDHE-UHFFFAOYSA-M
XLogP9.30
TPSA143.44 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.81
LogP ≤ 59.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze lithium;2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoic acid;methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoate;hydroxide with MolForge

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Related Compounds

lithium;2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfonyl-1,3-thiazol-2-yl]amino]propanoic acid;methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfonyl-1,3-thiazol-2-yl]amino]propanoate;hydroxide
CID 167641023
methyl 2-benzyl-3-[[5-bromo-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate
CID 156848941
methyl 2-benzyl-3-[[5-bromo-4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]propanoate
CID 156848966
2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-formyl-1,3-thiazol-2-yl]amino]propanoic acid;methane
CID 156849851
methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoate
CID 156849633
methyl 2-[[[5-bromo-4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(4-methylphenyl)propanoate
CID 156849265
lithium;tert-butyl 7-[2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-methoxy-3-oxopropyl]indole-1-carboxylate;2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]propanoic acid;hydroxide
CID 167598818
tert-butyl 2-[[[4-(4-chloro-3-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[3-(dimethylcarbamoyl)phenyl]propanoate
CID 166727599
lithium;2-[[3-(2-aminoethylcarbamoyl)phenyl]methyl]-3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[3-(propylcarbamoyl)phenyl]propanoate;[1-(3,4-dichlorophenyl)-4-methyl-1-oxopentan-2-yl] thiocyanate;3-[2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid;methane;methyl 3-[2-(aminomethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;methyl 3-[2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate;hydroxide
CID 167706871
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5013903
methyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]-3-phenylpropanoate
CID 6588185
methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10565656

Frequently Asked Questions

What is the IUPAC name of lithium;2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoic acid;methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoate;hydroxide?
The IUPAC name of lithium;2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoic acid;methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoate;hydroxide (CID 167660812) is lithium;2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoic acid;methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoate;hydroxide.
What is the SMILES notation for lithium;2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoic acid;methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoate;hydroxide?
The canonical SMILES for lithium;2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoic acid;methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoate;hydroxide is COC(=O)C(CNc1nc(-c2ccc(Cl)c(Cl)c2)c(SC)s1)Cc1ccccc1.CSc1sc(NCC(Cc2ccccc2)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.[Li+].[OH-].
What is the InChIKey of lithium;2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoic acid;methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoate;hydroxide?
The InChIKey is RXWUDIBRJNSDHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20Cl2N2O2S2.C20H18Cl2N2O2S2.Li.H2O/c1-27-19(26)15(10-13-6-4-3-5-7-13)12-24-21-25-18(20(28-2)29-21)14-8-9-16(22)17(23)11-14;1-27-19-17(13-7-8-15(21)16(22)10-13)24-20(28-19)23-11-14(18(25)26)9-12-5-3-2-4-6-12;;/h3-9,11,15H,10,12H2,1-2H3,(H,24,25);2-8,10,14H,9,11H2,1H3,(H,23,24)(H,25,26);;1H2/q;;+1;/p-1.
What are the key properties of lithium;2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoic acid;methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoate;hydroxide?
lithium;2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoic acid;methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoate;hydroxide has a molecular weight of 944.81 g/mol, XLogP of 9.30, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoic acid;methyl 2-benzyl-3-[[4-(3,4-dichlorophenyl)-5-methylsulfanyl-1,3-thiazol-2-yl]amino]propanoate;hydroxide is sourced from PubChem (CID 167660812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).