5-[[4-[[3-[2-(hydroxymethyl)-4-(3-hydroxypropoxy)phenyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C27H27NO6S — CID 42602320

IUPAC5-[[4-[[3-[2-(hydroxymethyl)-4-(3-hydroxypropoxy)phenyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(OCc3cccc(-c4ccc(OCCCO)cc4CO)c3)cc2)S1
InChIInChI=1S/C27H27NO6S/c29-11-2-12-33-23-9-10-24(21(15-23)16-30)20-4-1-3-19(13-20)17-34-22-7-5-18(6-8-22)14-25-26(31)28-27(32)35-25/h1,3-10,13,15,25,29-30H,2,11-12,14,16-17H2,(H,28,31,32)
InChIKeyCEJYVAHHNHOQTL-UHFFFAOYSA-N
MW493.58 g/mol
LogP4.08
Rot. Bonds11

About 5-[[4-[[3-[2-(hydroxymethyl)-4-(3-hydroxypropoxy)phenyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[[3-[2-(hydroxymethyl)-4-(3-hydroxypropoxy)phenyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 42602320) has the molecular formula C27H27NO6S and a molecular weight of 493.58 g/mol. Its IUPAC name is 5-[[4-[[3-[2-(hydroxymethyl)-4-(3-hydroxypropoxy)phenyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[[3-[2-(hydroxymethyl)-4-(3-hydroxypropoxy)phenyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID42602320
Molecular FormulaC27H27NO6S
Molecular Weight493.58 g/mol
Exact Mass493.16
IUPAC Name5-[[4-[[3-[2-(hydroxymethyl)-4-(3-hydroxypropoxy)phenyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(OCc3cccc(-c4ccc(OCCCO)cc4CO)c3)cc2)S1
InChIInChI=1S/C27H27NO6S/c29-11-2-12-33-23-9-10-24(21(15-23)16-30)20-4-1-3-19(13-20)17-34-22-7-5-18(6-8-22)14-25-26(31)28-27(32)35-25/h1,3-10,13,15,25,29-30H,2,11-12,14,16-17H2,(H,28,31,32)
InChIKeyCEJYVAHHNHOQTL-UHFFFAOYSA-N
XLogP4.08
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-[5-[3-[5-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]pentoxy]phenoxy]pentoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 22416604
5-[[4-[[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 22416575
5-[[4-[[3-[5-fluoro-4-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 42602154
5-[[4-(4-bromobutoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 141462409
(5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 130307890
5-[[4-[3-(2,4-dimethoxyphenyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 59768295
5-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 59994027
3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal
CID 10492928
N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-4-[4-(2-methoxyethoxy)phenyl]-N-methylbenzamide
CID 10393435
5-[[4-[2-(3-methyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 14546515
5-[[4-(cyclopentylmethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 12944221
2-[3-(acetyloxymethyl)-4-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]phenoxy]ethyl acetate
CID 143796673

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[3-[2-(hydroxymethyl)-4-(3-hydroxypropoxy)phenyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[[3-[2-(hydroxymethyl)-4-(3-hydroxypropoxy)phenyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 42602320) is 5-[[4-[[3-[2-(hydroxymethyl)-4-(3-hydroxypropoxy)phenyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[[3-[2-(hydroxymethyl)-4-(3-hydroxypropoxy)phenyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[[3-[2-(hydroxymethyl)-4-(3-hydroxypropoxy)phenyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(OCc3cccc(-c4ccc(OCCCO)cc4CO)c3)cc2)S1.
What is the InChIKey of 5-[[4-[[3-[2-(hydroxymethyl)-4-(3-hydroxypropoxy)phenyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is CEJYVAHHNHOQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6S/c29-11-2-12-33-23-9-10-24(21(15-23)16-30)20-4-1-3-19(13-20)17-34-22-7-5-18(6-8-22)14-25-26(31)28-27(32)35-25/h1,3-10,13,15,25,29-30H,2,11-12,14,16-17H2,(H,28,31,32).
What are the key properties of 5-[[4-[[3-[2-(hydroxymethyl)-4-(3-hydroxypropoxy)phenyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[[3-[2-(hydroxymethyl)-4-(3-hydroxypropoxy)phenyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 493.58 g/mol, XLogP of 4.08, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[3-[2-(hydroxymethyl)-4-(3-hydroxypropoxy)phenyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 42602320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).