lithium;2-aminoacetamide;benzyl carbonochloridate;ethyl 2-chloroacetate;ethyl 2-chloro-3-oxopropanoate;ethyl 2-ethyl-1,3-thiazole-5-carboxylate;ethyl formate;2-ethyl-1,3-thiazole-5-carboxylic acid;propanamide;propanethioamide;hydroxide

C42H66Cl3LiN6O16S3 — CID 158590552

IUPAClithium;2-aminoacetamide;benzyl carbonochloridate;ethyl 2-chloroacetate;ethyl 2-chloro-3-oxopropanoate;ethyl 2-ethyl-1,3-thiazole-5-carboxylate;ethyl formate;2-ethyl-1,3-thiazole-5-carboxylic acid;propanamide;propanethioamide;hydroxide
SMILESCCC(N)=O.CCC(N)=S.CCOC(=O)C(Cl)C=O.CCOC(=O)CCl.CCOC(=O)c1cnc(CC)s1.CCOC=O.CCc1ncc(C(=O)O)s1.NCC(N)=O.O=C(Cl)OCc1ccccc1.[Li+].[OH-]
InChIInChI=1S/C8H7ClO2.C8H11NO2S.C6H7NO2S.C5H7ClO3.C4H7ClO2.C3H7NO.C3H7NS.C3H6O2.C2H6N2O.Li.H2O/c9-8(10)11-6-7-4-2-1-3-5-7;1-3-7-9-5-6(12-7)8(10)11-4-2;1-2-5-7-3-4(10-5)6(8)9;1-2-9-5(8)4(6)3-7;1-2-7-4(6)3-5;2*1-2-3(4)5;1-2-5-3-4;3-1-2(4)5;;/h1-5H,6H2;5H,3-4H2,1-2H3;3H,2H2,1H3,(H,8,9);3-4H,2H2,1H3;2-3H2,1H3;2*2H2,1H3,(H2,4,5);3H,2H2,1H3;1,3H2,(H2,4,5);;1H2/q;;;;;;;;;+1;/p-1
InChIKeyHUJUZPFBBDIWHO-UHFFFAOYSA-M
MW1120.52 g/mol
LogP2.99
Rot. Bonds17

About lithium;2-aminoacetamide;benzyl carbonochloridate;ethyl 2-chloroacetate;ethyl 2-chloro-3-oxopropanoate;ethyl 2-ethyl-1,3-thiazole-5-carboxylate;ethyl formate;2-ethyl-1,3-thiazole-5-carboxylic acid;propanamide;propanethioamide;hydroxide

lithium;2-aminoacetamide;benzyl carbonochloridate;ethyl 2-chloroacetate;ethyl 2-chloro-3-oxopropanoate;ethyl 2-ethyl-1,3-thiazole-5-carboxylate;ethyl formate;2-ethyl-1,3-thiazole-5-carboxylic acid;propanamide;propanethioamide;hydroxide (PubChem CID 158590552) has the molecular formula C42H66Cl3LiN6O16S3 and a molecular weight of 1120.52 g/mol. Its IUPAC name is lithium;2-aminoacetamide;benzyl carbonochloridate;ethyl 2-chloroacetate;ethyl 2-chloro-3-oxopropanoate;ethyl 2-ethyl-1,3-thiazole-5-carboxylate;ethyl formate;2-ethyl-1,3-thiazole-5-carboxylic acid;propanamide;propanethioamide;hydroxide.

Molecular Properties

Compound Namelithium;2-aminoacetamide;benzyl carbonochloridate;ethyl 2-chloroacetate;ethyl 2-chloro-3-oxopropanoate;ethyl 2-ethyl-1,3-thiazole-5-carboxylate;ethyl formate;2-ethyl-1,3-thiazole-5-carboxylic acid;propanamide;propanethioamide;hydroxide
PubChem CID158590552
Molecular FormulaC42H66Cl3LiN6O16S3
Molecular Weight1120.52 g/mol
Exact Mass1118.29
IUPAC Namelithium;2-aminoacetamide;benzyl carbonochloridate;ethyl 2-chloroacetate;ethyl 2-chloro-3-oxopropanoate;ethyl 2-ethyl-1,3-thiazole-5-carboxylate;ethyl formate;2-ethyl-1,3-thiazole-5-carboxylic acid;propanamide;propanethioamide;hydroxide
SMILESCCC(N)=O.CCC(N)=S.CCOC(=O)C(Cl)C=O.CCOC(=O)CCl.CCOC(=O)c1cnc(CC)s1.CCOC=O.CCc1ncc(C(=O)O)s1.NCC(N)=O.O=C(Cl)OCc1ccccc1.[Li+].[OH-]
InChIInChI=1S/C8H7ClO2.C8H11NO2S.C6H7NO2S.C5H7ClO3.C4H7ClO2.C3H7NO.C3H7NS.C3H6O2.C2H6N2O.Li.H2O/c9-8(10)11-6-7-4-2-1-3-5-7;1-3-7-9-5-6(12-7)8(10)11-4-2;1-2-5-7-3-4(10-5)6(8)9;1-2-9-5(8)4(6)3-7;1-2-7-4(6)3-5;2*1-2-3(4)5;1-2-5-3-4;3-1-2(4)5;;/h1-5H,6H2;5H,3-4H2,1-2H3;3H,2H2,1H3,(H,8,9);3-4H,2H2,1H3;2-3H2,1H3;2*2H2,1H3,(H2,4,5);3H,2H2,1H3;1,3H2,(H2,4,5);;1H2/q;;;;;;;;;+1;/p-1
InChIKeyHUJUZPFBBDIWHO-UHFFFAOYSA-M
XLogP2.99
TPSA379.87 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001120.52
LogP ≤ 52.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze lithium;2-aminoacetamide;benzyl carbonochloridate;ethyl 2-chloroacetate;ethyl 2-chloro-3-oxopropanoate;ethyl 2-ethyl-1,3-thiazole-5-carboxylate;ethyl formate;2-ethyl-1,3-thiazole-5-carboxylic acid;propanamide;propanethioamide;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;2-aminoacetamide;benzyl carbonochloridate;ethyl 2-chloroacetate;ethyl 2-chloro-3-oxopropanoate;ethyl 2-ethyl-1,3-thiazole-5-carboxylate;ethyl formate;2-ethyl-1,3-thiazole-5-carboxylic acid;propanamide;propanethioamide;hydroxide?
The IUPAC name of lithium;2-aminoacetamide;benzyl carbonochloridate;ethyl 2-chloroacetate;ethyl 2-chloro-3-oxopropanoate;ethyl 2-ethyl-1,3-thiazole-5-carboxylate;ethyl formate;2-ethyl-1,3-thiazole-5-carboxylic acid;propanamide;propanethioamide;hydroxide (CID 158590552) is lithium;2-aminoacetamide;benzyl carbonochloridate;ethyl 2-chloroacetate;ethyl 2-chloro-3-oxopropanoate;ethyl 2-ethyl-1,3-thiazole-5-carboxylate;ethyl formate;2-ethyl-1,3-thiazole-5-carboxylic acid;propanamide;propanethioamide;hydroxide.
What is the SMILES notation for lithium;2-aminoacetamide;benzyl carbonochloridate;ethyl 2-chloroacetate;ethyl 2-chloro-3-oxopropanoate;ethyl 2-ethyl-1,3-thiazole-5-carboxylate;ethyl formate;2-ethyl-1,3-thiazole-5-carboxylic acid;propanamide;propanethioamide;hydroxide?
The canonical SMILES for lithium;2-aminoacetamide;benzyl carbonochloridate;ethyl 2-chloroacetate;ethyl 2-chloro-3-oxopropanoate;ethyl 2-ethyl-1,3-thiazole-5-carboxylate;ethyl formate;2-ethyl-1,3-thiazole-5-carboxylic acid;propanamide;propanethioamide;hydroxide is CCC(N)=O.CCC(N)=S.CCOC(=O)C(Cl)C=O.CCOC(=O)CCl.CCOC(=O)c1cnc(CC)s1.CCOC=O.CCc1ncc(C(=O)O)s1.NCC(N)=O.O=C(Cl)OCc1ccccc1.[Li+].[OH-].
What is the InChIKey of lithium;2-aminoacetamide;benzyl carbonochloridate;ethyl 2-chloroacetate;ethyl 2-chloro-3-oxopropanoate;ethyl 2-ethyl-1,3-thiazole-5-carboxylate;ethyl formate;2-ethyl-1,3-thiazole-5-carboxylic acid;propanamide;propanethioamide;hydroxide?
The InChIKey is HUJUZPFBBDIWHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7ClO2.C8H11NO2S.C6H7NO2S.C5H7ClO3.C4H7ClO2.C3H7NO.C3H7NS.C3H6O2.C2H6N2O.Li.H2O/c9-8(10)11-6-7-4-2-1-3-5-7;1-3-7-9-5-6(12-7)8(10)11-4-2;1-2-5-7-3-4(10-5)6(8)9;1-2-9-5(8)4(6)3-7;1-2-7-4(6)3-5;2*1-2-3(4)5;1-2-5-3-4;3-1-2(4)5;;/h1-5H,6H2;5H,3-4H2,1-2H3;3H,2H2,1H3,(H,8,9);3-4H,2H2,1H3;2-3H2,1H3;2*2H2,1H3,(H2,4,5);3H,2H2,1H3;1,3H2,(H2,4,5);;1H2/q;;;;;;;;;+1;/p-1.
What are the key properties of lithium;2-aminoacetamide;benzyl carbonochloridate;ethyl 2-chloroacetate;ethyl 2-chloro-3-oxopropanoate;ethyl 2-ethyl-1,3-thiazole-5-carboxylate;ethyl formate;2-ethyl-1,3-thiazole-5-carboxylic acid;propanamide;propanethioamide;hydroxide?
lithium;2-aminoacetamide;benzyl carbonochloridate;ethyl 2-chloroacetate;ethyl 2-chloro-3-oxopropanoate;ethyl 2-ethyl-1,3-thiazole-5-carboxylate;ethyl formate;2-ethyl-1,3-thiazole-5-carboxylic acid;propanamide;propanethioamide;hydroxide has a molecular weight of 1120.52 g/mol, XLogP of 2.99, 17 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-aminoacetamide;benzyl carbonochloridate;ethyl 2-chloroacetate;ethyl 2-chloro-3-oxopropanoate;ethyl 2-ethyl-1,3-thiazole-5-carboxylate;ethyl formate;2-ethyl-1,3-thiazole-5-carboxylic acid;propanamide;propanethioamide;hydroxide is sourced from PubChem (CID 158590552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).