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

C24H25NO6S — CID 173180702

IUPAC4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)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.C11H7NO4S/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;1-5H,(H,14,15)(H,12,13,16)
InChIKeyVBSGMRHJTYWOIL-UHFFFAOYSA-N
MW455.53 g/mol
LogP4.74
Rot. Bonds2

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

4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid;2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-ol (PubChem CID 173180702) has the molecular formula C24H25NO6S and a molecular weight of 455.53 g/mol. Its IUPAC name is 4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)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-ylidene)methyl]benzoic acid;2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-ol
PubChem CID173180702
Molecular FormulaC24H25NO6S
Molecular Weight455.53 g/mol
Exact Mass455.14
IUPAC Name4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)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.C11H7NO4S/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;1-5H,(H,14,15)(H,12,13,16)
InChIKeyVBSGMRHJTYWOIL-UHFFFAOYSA-N
XLogP4.74
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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
6-butoxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene;(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 143852298
4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid
CID 7172486
4-[(Z)-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135593739
5-[[4-[2-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 54263268
4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 2844127
4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 137244728
4-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoic acid
CID 73369958
N-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-4-methyl-N-(4-methylbenzoyl)benzamide
CID 175547869
4-[(E)-[2-(4-hydroxy-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135948029
(5Z)-5-[(4-tert-butylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6374855
(5Z)-5-[[4-[(2S)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 9488439

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)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-ylidene)methyl]benzoic acid;2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-ol (CID 173180702) is 4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)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-ylidene)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-ylidene)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-ylidene)methyl]benzoic acid;2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-ol?
The InChIKey is VBSGMRHJTYWOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.C11H7NO4S/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;1-5H,(H,14,15)(H,12,13,16).
What are the key properties of 4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid;2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-ol?
4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid;2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-ol has a molecular weight of 455.53 g/mol, XLogP of 4.74, 2 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-ylidene)methyl]benzoic acid;2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-ol is sourced from PubChem (CID 173180702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).