4-hydroxy-5-[[4-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]methyl]phenyl]methyl]-3H-1,3-thiazol-2-one

C21H18N2O4S2 — CID 90913449

IUPAC4-hydroxy-5-[[4-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]methyl]phenyl]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(O)c(Cc2ccc(Cc3ccc(Cc4sc(=O)[nH]c4O)cc3)cc2)s1
InChIInChI=1S/C21H18N2O4S2/c24-18-16(28-20(26)22-18)10-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)11-17-19(25)23-21(27)29-17/h1-8,24-25H,9-11H2,(H,22,26)(H,23,27)
InChIKeyHOYRJEQCFBTDRE-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.37
Rot. Bonds6

About 4-hydroxy-5-[[4-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]methyl]phenyl]methyl]-3H-1,3-thiazol-2-one

4-hydroxy-5-[[4-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]methyl]phenyl]methyl]-3H-1,3-thiazol-2-one (PubChem CID 90913449) has the molecular formula C21H18N2O4S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-hydroxy-5-[[4-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]methyl]phenyl]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-5-[[4-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]methyl]phenyl]methyl]-3H-1,3-thiazol-2-one
PubChem CID90913449
Molecular FormulaC21H18N2O4S2
Molecular Weight426.52 g/mol
Exact Mass426.07
IUPAC Name4-hydroxy-5-[[4-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]methyl]phenyl]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(O)c(Cc2ccc(Cc3ccc(Cc4sc(=O)[nH]c4O)cc3)cc2)s1
InChIInChI=1S/C21H18N2O4S2/c24-18-16(28-20(26)22-18)10-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)11-17-19(25)23-21(27)29-17/h1-8,24-25H,9-11H2,(H,22,26)(H,23,27)
InChIKeyHOYRJEQCFBTDRE-UHFFFAOYSA-N
XLogP3.37
TPSA106.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[[4-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]methyl]phenyl]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-hydroxy-5-[[4-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]methyl]phenyl]methyl]-3H-1,3-thiazol-2-one (CID 90913449) is 4-hydroxy-5-[[4-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]methyl]phenyl]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-hydroxy-5-[[4-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]methyl]phenyl]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-hydroxy-5-[[4-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]methyl]phenyl]methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(O)c(Cc2ccc(Cc3ccc(Cc4sc(=O)[nH]c4O)cc3)cc2)s1.
What is the InChIKey of 4-hydroxy-5-[[4-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]methyl]phenyl]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is HOYRJEQCFBTDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S2/c24-18-16(28-20(26)22-18)10-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)11-17-19(25)23-21(27)29-17/h1-8,24-25H,9-11H2,(H,22,26)(H,23,27).
What are the key properties of 4-hydroxy-5-[[4-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]methyl]phenyl]methyl]-3H-1,3-thiazol-2-one?
4-hydroxy-5-[[4-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]methyl]phenyl]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 426.52 g/mol, XLogP of 3.37, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[[4-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]methyl]phenyl]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 90913449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).