4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoic acid;2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-ol

C24H27NO6S — CID 22220884

IUPAC4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoic acid;2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-ol
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)O2.O=C1NC(=O)C(Cc2ccc(C(=O)O)cc2)S1
InChIInChI=1S/C13H18O2.C11H9NO4S/c1-7-5-6-11-10(4)12(14)8(2)9(3)13(11)15-7;13-9-8(17-11(16)12-9)5-6-1-3-7(4-2-6)10(14)15/h7,14H,5-6H2,1-4H3;1-4,8H,5H2,(H,14,15)(H,12,13,16)
InChIKeyLMHPBPPZQOQUIK-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.31
Rot. Bonds3

About 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoic acid;2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-ol

4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoic acid;2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-ol (PubChem CID 22220884) has the molecular formula C24H27NO6S and a molecular weight of 457.55 g/mol. Its IUPAC name is 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoic acid;2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-ol.

Molecular Properties

Compound Name4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoic acid;2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-ol
PubChem CID22220884
Molecular FormulaC24H27NO6S
Molecular Weight457.55 g/mol
Exact Mass457.16
IUPAC Name4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoic acid;2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-ol
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)O2.O=C1NC(=O)C(Cc2ccc(C(=O)O)cc2)S1
InChIInChI=1S/C13H18O2.C11H9NO4S/c1-7-5-6-11-10(4)12(14)8(2)9(3)13(11)15-7;13-9-8(17-11(16)12-9)5-6-1-3-7(4-2-6)10(14)15/h7,14H,5-6H2,1-4H3;1-4,8H,5H2,(H,14,15)(H,12,13,16)
InChIKeyLMHPBPPZQOQUIK-UHFFFAOYSA-N
XLogP4.31
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid;2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-ol
CID 173180702
butanedioic acid;5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 175538546
5-[[4-[(6-hydroxy-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 86746108
5-[[4-[(4-chlorophenyl)diazenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 162649166
5-[[4-(3,3-dimethylbutyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 54157642
5-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 11403417
5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 175299843
5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3061688
5-[[4-[1-(5-hydroxy-4,6,7-trimethyl-1H-benzimidazol-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 18521775
[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl] acetate
CID 6976399
5-[[4-(N-methylanilino)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 173159827
14-hydroxy-6,6,9,13,15,16-hexamethyl-2,8-dioxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-7-one
CID 10427018

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoic acid;2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-ol?
The IUPAC name of 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoic acid;2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-ol (CID 22220884) is 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoic acid;2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-ol.
What is the SMILES notation for 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoic acid;2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-ol?
The canonical SMILES for 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoic acid;2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-ol is Cc1c(C)c2c(c(C)c1O)CCC(C)O2.O=C1NC(=O)C(Cc2ccc(C(=O)O)cc2)S1.
What is the InChIKey of 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoic acid;2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-ol?
The InChIKey is LMHPBPPZQOQUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.C11H9NO4S/c1-7-5-6-11-10(4)12(14)8(2)9(3)13(11)15-7;13-9-8(17-11(16)12-9)5-6-1-3-7(4-2-6)10(14)15/h7,14H,5-6H2,1-4H3;1-4,8H,5H2,(H,14,15)(H,12,13,16).
What are the key properties of 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoic acid;2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-ol?
4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoic acid;2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-ol has a molecular weight of 457.55 g/mol, XLogP of 4.31, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoic acid;2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-ol is sourced from PubChem (CID 22220884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).