(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[5-[[4-[(6-hydroxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]oxane-2-carboxylic acid

C25H25N3O10S — CID 118753460

IUPAC(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[5-[[4-[(6-hydroxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]oxane-2-carboxylic acid
SMILESCn1c(COc2ccc(CC3SC(=O)N([C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C3=O)cc2)nc2ccc(O)cc21
InChIInChI=1S/C25H25N3O10S/c1-27-15-9-12(29)4-7-14(15)26-17(27)10-37-13-5-2-11(3-6-13)8-16-22(33)28(25(36)39-16)23-20(32)18(30)19(31)21(38-23)24(34)35/h2-7,9,16,18-21,23,29-32H,8,10H2,1H3,(H,34,35)/t16?,18-,19-,20+,21-,23+/m0/s1
InChIKeyYYZDNTNEFQUACB-XKNZTYMWSA-N
MW559.55 g/mol
LogP0.36
Rot. Bonds7

About (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[5-[[4-[(6-hydroxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]oxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[5-[[4-[(6-hydroxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]oxane-2-carboxylic acid (PubChem CID 118753460) has the molecular formula C25H25N3O10S and a molecular weight of 559.55 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[5-[[4-[(6-hydroxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[5-[[4-[(6-hydroxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]oxane-2-carboxylic acid
PubChem CID118753460
Molecular FormulaC25H25N3O10S
Molecular Weight559.55 g/mol
Exact Mass559.13
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[5-[[4-[(6-hydroxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]oxane-2-carboxylic acid
SMILESCn1c(COc2ccc(CC3SC(=O)N([C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C3=O)cc2)nc2ccc(O)cc21
InChIInChI=1S/C25H25N3O10S/c1-27-15-9-12(29)4-7-14(15)26-17(27)10-37-13-5-2-11(3-6-13)8-16-22(33)28(25(36)39-16)23-20(32)18(30)19(31)21(38-23)24(34)35/h2-7,9,16,18-21,23,29-32H,8,10H2,1H3,(H,34,35)/t16?,18-,19-,20+,21-,23+/m0/s1
InChIKeyYYZDNTNEFQUACB-XKNZTYMWSA-N
XLogP0.36
TPSA191.88 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.55
LogP ≤ 50.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[5-[[4-[(6-hydroxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]oxane-2-carboxylic acid 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

methanol;5-[[4-[[1-methyl-6-[(2R,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxybenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 91200186
5-[[4-[[6-[2-(4-aminophenyl)ethoxy]-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 86587775
5-[[4-[(1-methyl-6-naphthalen-2-yloxybenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 150398739
5-[[4-[[1-methyl-6-(4-phenylphenoxy)benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 86758444
5-[[4-[[6-(4-hydroxy-2,3-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 10278808
5-[[4-[[1-methyl-6-(2-phenylphenoxy)benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 86758434
5-[[4-[(1-methylimidazo[4,5-c]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
CID 23298339
methyl 3-[(6-hydroxy-1-methylbenzimidazol-2-yl)methoxy]benzoate
CID 56933238
5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrate;dihydrochloride
CID 25009213
5-[[4-[[1-methyl-6-[4-(propan-2-ylamino)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 10186152
5-deuterio-5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]thiolane-2,4-dione
CID 90325044
3,5-ditert-butyl-N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-4-hydroxybenzamide
CID 18537586

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[5-[[4-[(6-hydroxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[5-[[4-[(6-hydroxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]oxane-2-carboxylic acid (CID 118753460) is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[5-[[4-[(6-hydroxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[5-[[4-[(6-hydroxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[5-[[4-[(6-hydroxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]oxane-2-carboxylic acid is Cn1c(COc2ccc(CC3SC(=O)N([C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C3=O)cc2)nc2ccc(O)cc21.
What is the InChIKey of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[5-[[4-[(6-hydroxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]oxane-2-carboxylic acid?
The InChIKey is YYZDNTNEFQUACB-XKNZTYMWSA-N. The full InChI is InChI=1S/C25H25N3O10S/c1-27-15-9-12(29)4-7-14(15)26-17(27)10-37-13-5-2-11(3-6-13)8-16-22(33)28(25(36)39-16)23-20(32)18(30)19(31)21(38-23)24(34)35/h2-7,9,16,18-21,23,29-32H,8,10H2,1H3,(H,34,35)/t16?,18-,19-,20+,21-,23+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[5-[[4-[(6-hydroxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]oxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[5-[[4-[(6-hydroxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]oxane-2-carboxylic acid has a molecular weight of 559.55 g/mol, XLogP of 0.36, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[5-[[4-[(6-hydroxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]oxane-2-carboxylic acid is sourced from PubChem (CID 118753460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).