[2-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pent-4-enyloxan-4-yl] hept-6-enoate

C29H41NO6S — CID 67439039

IUPAC[2-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pent-4-enyloxan-4-yl] hept-6-enoate
SMILESC=CCCCCC(=O)OC1CC(CCCC=C)OC(OC)(C2CSC(=O)N2Cc2ccc(OC)cc2)C1
InChIInChI=1S/C29H41NO6S/c1-5-7-9-11-13-27(31)35-25-18-24(12-10-8-6-2)36-29(19-25,34-4)26-21-37-28(32)30(26)20-22-14-16-23(33-3)17-15-22/h5-6,14-17,24-26H,1-2,7-13,18-21H2,3-4H3
InChIKeyOTCSBBLFKVARCE-UHFFFAOYSA-N
MW531.72 g/mol
LogP6.27
Rot. Bonds15

About [2-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pent-4-enyloxan-4-yl] hept-6-enoate

[2-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pent-4-enyloxan-4-yl] hept-6-enoate (PubChem CID 67439039) has the molecular formula C29H41NO6S and a molecular weight of 531.72 g/mol. Its IUPAC name is [2-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pent-4-enyloxan-4-yl] hept-6-enoate.

Molecular Properties

Compound Name[2-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pent-4-enyloxan-4-yl] hept-6-enoate
PubChem CID67439039
Molecular FormulaC29H41NO6S
Molecular Weight531.72 g/mol
Exact Mass531.27
IUPAC Name[2-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pent-4-enyloxan-4-yl] hept-6-enoate
SMILESC=CCCCCC(=O)OC1CC(CCCC=C)OC(OC)(C2CSC(=O)N2Cc2ccc(OC)cc2)C1
InChIInChI=1S/C29H41NO6S/c1-5-7-9-11-13-27(31)35-25-18-24(12-10-8-6-2)36-29(19-25,34-4)26-21-37-28(32)30(26)20-22-14-16-23(33-3)17-15-22/h5-6,14-17,24-26H,1-2,7-13,18-21H2,3-4H3
InChIKeyOTCSBBLFKVARCE-UHFFFAOYSA-N
XLogP6.27
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.72
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-[(3S)-3-methylpent-4-enyl]oxan-4-yl] 3-methylhepta-2,6-dienoate
CID 67440416
[(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
[(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-[(3S)-3-methylpent-4-enyl]oxan-4-yl] (2Z)-3-methylhepta-2,6-dienoate;trifluoromethanesulfonic acid
CID 158652758
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
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-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]oxan-4-yl] 2-[(E)-pent-1-enyl]benzoate
CID 162664896
4-[(2R,4R,6R)-6-ethyl-2,4-dihydroxyoxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
CID 67438974
(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
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-[(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

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pent-4-enyloxan-4-yl] hept-6-enoate?
The IUPAC name of [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) is [2-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pent-4-enyloxan-4-yl] hept-6-enoate.
What is the SMILES notation for [2-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pent-4-enyloxan-4-yl] hept-6-enoate?
The canonical SMILES for [2-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pent-4-enyloxan-4-yl] hept-6-enoate is C=CCCCCC(=O)OC1CC(CCCC=C)OC(OC)(C2CSC(=O)N2Cc2ccc(OC)cc2)C1.
What is the InChIKey of [2-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pent-4-enyloxan-4-yl] hept-6-enoate?
The InChIKey is OTCSBBLFKVARCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO6S/c1-5-7-9-11-13-27(31)35-25-18-24(12-10-8-6-2)36-29(19-25,34-4)26-21-37-28(32)30(26)20-22-14-16-23(33-3)17-15-22/h5-6,14-17,24-26H,1-2,7-13,18-21H2,3-4H3.
What are the key properties of [2-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pent-4-enyloxan-4-yl] hept-6-enoate?
[2-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pent-4-enyloxan-4-yl] hept-6-enoate has a molecular weight of 531.72 g/mol, XLogP of 6.27, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pent-4-enyloxan-4-yl] hept-6-enoate is sourced from PubChem (CID 67439039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).