4-[(2R,4R,6R)-6-ethyl-2,4-dihydroxyoxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one

C18H25NO5S — CID 67438974

IUPAC4-[(2R,4R,6R)-6-ethyl-2,4-dihydroxyoxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
SMILESCC[C@@H]1C[C@@H](O)C[C@](O)(C2CSC(=O)N2Cc2ccc(OC)cc2)O1
InChIInChI=1S/C18H25NO5S/c1-3-14-8-13(20)9-18(22,24-14)16-11-25-17(21)19(16)10-12-4-6-15(23-2)7-5-12/h4-7,13-14,16,20,22H,3,8-11H2,1-2H3/t13-,14-,16?,18-/m1/s1
InChIKeyMDHYYVXWXGWXNK-UWAVAVSKSA-N
MW367.47 g/mol
LogP2.37
Rot. Bonds5

About 4-[(2R,4R,6R)-6-ethyl-2,4-dihydroxyoxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one

4-[(2R,4R,6R)-6-ethyl-2,4-dihydroxyoxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one (PubChem CID 67438974) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is 4-[(2R,4R,6R)-6-ethyl-2,4-dihydroxyoxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name4-[(2R,4R,6R)-6-ethyl-2,4-dihydroxyoxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
PubChem CID67438974
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Name4-[(2R,4R,6R)-6-ethyl-2,4-dihydroxyoxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
SMILESCC[C@@H]1C[C@@H](O)C[C@](O)(C2CSC(=O)N2Cc2ccc(OC)cc2)O1
InChIInChI=1S/C18H25NO5S/c1-3-14-8-13(20)9-18(22,24-14)16-11-25-17(21)19(16)10-12-4-6-15(23-2)7-5-12/h4-7,13-14,16,20,22H,3,8-11H2,1-2H3/t13-,14-,16?,18-/m1/s1
InChIKeyMDHYYVXWXGWXNK-UWAVAVSKSA-N
XLogP2.37
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-[(2R,4S,6R)-2,4-dihydroxy-6-[(3S)-3-methylhex-4-ynyl]oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
CID 11316445
4-[(2R,4R,6R)-4-hydroxy-2-methoxy-6-(2-phenylethyl)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
CID 67438942
2-[(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pentyloxan-4-yl]-3-methylhept-2-enoic acid
CID 69222548
[(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-(2-phenylethyl)oxan-4-yl] 3-methylbut-2-enoate
CID 59644063
(4R)-4-[(1R,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadecan-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
CID 59644041
(4R)-4-[(1R,8E,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-8-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
CID 59644052
[2-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pent-4-enyloxan-4-yl] hept-6-enoate
CID 67439039
4-[(1R,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
CID 67440315
4-[(1R,14R,16R)-16-methoxy-3-oxo-2,15-dioxabicyclo[12.3.1]octadec-9-en-16-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
CID 67439671
(4R)-4-[(4Z,8Z,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
CID 59335228
4-[(4Z,8Z,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
CID 68696965
(1R,13R,15R)-15-methoxy-15-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-5-methyl-14-oxa-2-azabicyclo[11.3.1]heptadeca-4,8-dien-3-one
CID 67441488

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4R,6R)-6-ethyl-2,4-dihydroxyoxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?
The IUPAC name of 4-[(2R,4R,6R)-6-ethyl-2,4-dihydroxyoxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one (CID 67438974) is 4-[(2R,4R,6R)-6-ethyl-2,4-dihydroxyoxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one.
What is the SMILES notation for 4-[(2R,4R,6R)-6-ethyl-2,4-dihydroxyoxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?
The canonical SMILES for 4-[(2R,4R,6R)-6-ethyl-2,4-dihydroxyoxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one is CC[C@@H]1C[C@@H](O)C[C@](O)(C2CSC(=O)N2Cc2ccc(OC)cc2)O1.
What is the InChIKey of 4-[(2R,4R,6R)-6-ethyl-2,4-dihydroxyoxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?
The InChIKey is MDHYYVXWXGWXNK-UWAVAVSKSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-3-14-8-13(20)9-18(22,24-14)16-11-25-17(21)19(16)10-12-4-6-15(23-2)7-5-12/h4-7,13-14,16,20,22H,3,8-11H2,1-2H3/t13-,14-,16?,18-/m1/s1.
What are the key properties of 4-[(2R,4R,6R)-6-ethyl-2,4-dihydroxyoxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?
4-[(2R,4R,6R)-6-ethyl-2,4-dihydroxyoxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one has a molecular weight of 367.47 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4R,6R)-6-ethyl-2,4-dihydroxyoxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 67438974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).