benzene;ethane;1-(4-methylphenyl)-5-(2-oxo-1,3-thiazolidin-3-yl)pentane-1,5-dione

C23H29NO3S — CID 144945268

IUPACbenzene;ethane;1-(4-methylphenyl)-5-(2-oxo-1,3-thiazolidin-3-yl)pentane-1,5-dione
SMILESCC.Cc1ccc(C(=O)CCCC(=O)N2CCSC2=O)cc1.c1ccccc1
InChIInChI=1S/C15H17NO3S.C6H6.C2H6/c1-11-5-7-12(8-6-11)13(17)3-2-4-14(18)16-9-10-20-15(16)19;1-2-4-6-5-3-1;1-2/h5-8H,2-4,9-10H2,1H3;1-6H;1-2H3
InChIKeyRRHSSHUUCFNFHL-UHFFFAOYSA-N
MW399.56 g/mol
LogP5.76
Rot. Bonds5

About benzene;ethane;1-(4-methylphenyl)-5-(2-oxo-1,3-thiazolidin-3-yl)pentane-1,5-dione

benzene;ethane;1-(4-methylphenyl)-5-(2-oxo-1,3-thiazolidin-3-yl)pentane-1,5-dione (PubChem CID 144945268) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is benzene;ethane;1-(4-methylphenyl)-5-(2-oxo-1,3-thiazolidin-3-yl)pentane-1,5-dione.

Molecular Properties

Compound Namebenzene;ethane;1-(4-methylphenyl)-5-(2-oxo-1,3-thiazolidin-3-yl)pentane-1,5-dione
PubChem CID144945268
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Namebenzene;ethane;1-(4-methylphenyl)-5-(2-oxo-1,3-thiazolidin-3-yl)pentane-1,5-dione
SMILESCC.Cc1ccc(C(=O)CCCC(=O)N2CCSC2=O)cc1.c1ccccc1
InChIInChI=1S/C15H17NO3S.C6H6.C2H6/c1-11-5-7-12(8-6-11)13(17)3-2-4-14(18)16-9-10-20-15(16)19;1-2-4-6-5-3-1;1-2/h5-8H,2-4,9-10H2,1H3;1-6H;1-2H3
InChIKeyRRHSSHUUCFNFHL-UHFFFAOYSA-N
XLogP5.76
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;ethane;1-(4-methylphenyl)-5-(2-oxo-1,3-thiazolidin-3-yl)pentane-1,5-dione?
The IUPAC name of benzene;ethane;1-(4-methylphenyl)-5-(2-oxo-1,3-thiazolidin-3-yl)pentane-1,5-dione (CID 144945268) is benzene;ethane;1-(4-methylphenyl)-5-(2-oxo-1,3-thiazolidin-3-yl)pentane-1,5-dione.
What is the SMILES notation for benzene;ethane;1-(4-methylphenyl)-5-(2-oxo-1,3-thiazolidin-3-yl)pentane-1,5-dione?
The canonical SMILES for benzene;ethane;1-(4-methylphenyl)-5-(2-oxo-1,3-thiazolidin-3-yl)pentane-1,5-dione is CC.Cc1ccc(C(=O)CCCC(=O)N2CCSC2=O)cc1.c1ccccc1.
What is the InChIKey of benzene;ethane;1-(4-methylphenyl)-5-(2-oxo-1,3-thiazolidin-3-yl)pentane-1,5-dione?
The InChIKey is RRHSSHUUCFNFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S.C6H6.C2H6/c1-11-5-7-12(8-6-11)13(17)3-2-4-14(18)16-9-10-20-15(16)19;1-2-4-6-5-3-1;1-2/h5-8H,2-4,9-10H2,1H3;1-6H;1-2H3.
What are the key properties of benzene;ethane;1-(4-methylphenyl)-5-(2-oxo-1,3-thiazolidin-3-yl)pentane-1,5-dione?
benzene;ethane;1-(4-methylphenyl)-5-(2-oxo-1,3-thiazolidin-3-yl)pentane-1,5-dione has a molecular weight of 399.56 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;1-(4-methylphenyl)-5-(2-oxo-1,3-thiazolidin-3-yl)pentane-1,5-dione is sourced from PubChem (CID 144945268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).