(4S)-2-[4-(carboxylatomethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(5-carboxylatopentoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(3-carboxylatopropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane

C48H57N3O18S3-6 — CID 158937537

IUPAC(4S)-2-[4-(carboxylatomethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(5-carboxylatopentoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(3-carboxylatopropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane
SMILESC.C.C.C[C@]1(C(=O)[O-])CSC(c2ccc(OCC(=O)[O-])cc2O)=N1.C[C@]1(C(=O)[O-])CSC(c2ccc(OCCCC(=O)[O-])cc2O)=N1.C[C@]1(C(=O)[O-])CSC(c2ccc(OCCCCCC(=O)[O-])cc2O)=N1
InChIInChI=1S/C17H21NO6S.C15H17NO6S.C13H13NO6S.3CH4/c1-17(16(22)23)10-25-15(18-17)12-7-6-11(9-13(12)19)24-8-4-2-3-5-14(20)21;1-15(14(20)21)8-23-13(16-15)10-5-4-9(7-11(10)17)22-6-2-3-12(18)19;1-13(12(18)19)6-21-11(14-13)8-3-2-7(4-9(8)15)20-5-10(16)17;;;/h6-7,9,19H,2-5,8,10H2,1H3,(H,20,21)(H,22,23);4-5,7,17H,2-3,6,8H2,1H3,(H,18,19)(H,20,21);2-4,15H,5-6H2,1H3,(H,16,17)(H,18,19);3*1H4/p-6/t17-;15-;13-;;;/m111.../s1
InChIKeyJJVJYXURCITGQD-XLORYAMQSA-H
MW1060.19 g/mol
LogP-0.18
Rot. Bonds21

About (4S)-2-[4-(carboxylatomethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(5-carboxylatopentoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(3-carboxylatopropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane

(4S)-2-[4-(carboxylatomethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(5-carboxylatopentoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(3-carboxylatopropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane (PubChem CID 158937537) has the molecular formula C48H57N3O18S3-6 and a molecular weight of 1060.19 g/mol. Its IUPAC name is (4S)-2-[4-(carboxylatomethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(5-carboxylatopentoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(3-carboxylatopropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane.

Molecular Properties

Compound Name(4S)-2-[4-(carboxylatomethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(5-carboxylatopentoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(3-carboxylatopropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane
PubChem CID158937537
Molecular FormulaC48H57N3O18S3-6
Molecular Weight1060.19 g/mol
Exact Mass1059.28
IUPAC Name(4S)-2-[4-(carboxylatomethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(5-carboxylatopentoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(3-carboxylatopropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane
SMILESC.C.C.C[C@]1(C(=O)[O-])CSC(c2ccc(OCC(=O)[O-])cc2O)=N1.C[C@]1(C(=O)[O-])CSC(c2ccc(OCCCC(=O)[O-])cc2O)=N1.C[C@]1(C(=O)[O-])CSC(c2ccc(OCCCCCC(=O)[O-])cc2O)=N1
InChIInChI=1S/C17H21NO6S.C15H17NO6S.C13H13NO6S.3CH4/c1-17(16(22)23)10-25-15(18-17)12-7-6-11(9-13(12)19)24-8-4-2-3-5-14(20)21;1-15(14(20)21)8-23-13(16-15)10-5-4-9(7-11(10)17)22-6-2-3-12(18)19;1-13(12(18)19)6-21-11(14-13)8-3-2-7(4-9(8)15)20-5-10(16)17;;;/h6-7,9,19H,2-5,8,10H2,1H3,(H,20,21)(H,22,23);4-5,7,17H,2-3,6,8H2,1H3,(H,18,19)(H,20,21);2-4,15H,5-6H2,1H3,(H,16,17)(H,18,19);3*1H4/p-6/t17-;15-;13-;;;/m111.../s1
InChIKeyJJVJYXURCITGQD-XLORYAMQSA-H
XLogP-0.18
TPSA366.24 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001060.19
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze (4S)-2-[4-(carboxylatomethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(5-carboxylatopentoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(3-carboxylatopropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (4S)-2-(4-butoxy-2-hydroxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 137286571
sodium (4S)-2-(2-hydroxy-4,5-dioctoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 135960761
2-[2-hydroxy-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 136623557
(4S)-2-[4-(2-ethoxy-2-oxoethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 137053593
2-azaniumyl-3-(1H-imidazol-3-ium-5-yl)propanoate;(4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 140551543
disodium bis((4S)-2-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate)
CID 140670128
(4S)-2-[3-hydroxy-4-(2-propoxyethoxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane
CID 158754110
methane;(4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxidophenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 158441630
(4S)-2-[2-hydroxy-4-[2-[2-[2-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 144849526
(4S)-2-[4-[2-(2-hydroxyethoxy)ethoxy]-2-methylphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 148862404
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 137156291
tetrapotassium;4-[6-(3-carboxylatopropoxy)-9,10-dioxidoanthracen-2-yl]oxybutanoate
CID 169019328

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[4-(carboxylatomethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(5-carboxylatopentoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(3-carboxylatopropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane?
The IUPAC name of (4S)-2-[4-(carboxylatomethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(5-carboxylatopentoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(3-carboxylatopropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane (CID 158937537) is (4S)-2-[4-(carboxylatomethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(5-carboxylatopentoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(3-carboxylatopropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane.
What is the SMILES notation for (4S)-2-[4-(carboxylatomethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(5-carboxylatopentoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(3-carboxylatopropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane?
The canonical SMILES for (4S)-2-[4-(carboxylatomethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(5-carboxylatopentoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(3-carboxylatopropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane is C.C.C.C[C@]1(C(=O)[O-])CSC(c2ccc(OCC(=O)[O-])cc2O)=N1.C[C@]1(C(=O)[O-])CSC(c2ccc(OCCCC(=O)[O-])cc2O)=N1.C[C@]1(C(=O)[O-])CSC(c2ccc(OCCCCCC(=O)[O-])cc2O)=N1.
What is the InChIKey of (4S)-2-[4-(carboxylatomethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(5-carboxylatopentoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(3-carboxylatopropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane?
The InChIKey is JJVJYXURCITGQD-XLORYAMQSA-H. The full InChI is InChI=1S/C17H21NO6S.C15H17NO6S.C13H13NO6S.3CH4/c1-17(16(22)23)10-25-15(18-17)12-7-6-11(9-13(12)19)24-8-4-2-3-5-14(20)21;1-15(14(20)21)8-23-13(16-15)10-5-4-9(7-11(10)17)22-6-2-3-12(18)19;1-13(12(18)19)6-21-11(14-13)8-3-2-7(4-9(8)15)20-5-10(16)17;;;/h6-7,9,19H,2-5,8,10H2,1H3,(H,20,21)(H,22,23);4-5,7,17H,2-3,6,8H2,1H3,(H,18,19)(H,20,21);2-4,15H,5-6H2,1H3,(H,16,17)(H,18,19);3*1H4/p-6/t17-;15-;13-;;;/m111.../s1.
What are the key properties of (4S)-2-[4-(carboxylatomethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(5-carboxylatopentoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(3-carboxylatopropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane?
(4S)-2-[4-(carboxylatomethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(5-carboxylatopentoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(3-carboxylatopropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane has a molecular weight of 1060.19 g/mol, XLogP of -0.18, 21 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[4-(carboxylatomethoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(5-carboxylatopentoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;(4S)-2-[4-(3-carboxylatopropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane is sourced from PubChem (CID 158937537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).