4-[[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid

C19H15NO6S — CID 1233406

IUPAC4-[[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cccc(/C=C2\SC(=O)NC2=O)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H15NO6S/c1-25-14-4-2-3-13(9-15-17(21)20-19(24)27-15)16(14)26-10-11-5-7-12(8-6-11)18(22)23/h2-9H,10H2,1H3,(H,22,23)(H,20,21,24)/b15-9-
InChIKeyBSVRMBALTFISSN-DHDCSXOGSA-N
MW385.40 g/mol
LogP3.30
Rot. Bonds6

About 4-[[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid

4-[[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 1233406) has the molecular formula C19H15NO6S and a molecular weight of 385.40 g/mol. Its IUPAC name is 4-[[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
PubChem CID1233406
Molecular FormulaC19H15NO6S
Molecular Weight385.40 g/mol
Exact Mass385.06
IUPAC Name4-[[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cccc(/C=C2\SC(=O)NC2=O)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H15NO6S/c1-25-14-4-2-3-13(9-15-17(21)20-19(24)27-15)16(14)26-10-11-5-7-12(8-6-11)18(22)23/h2-9H,10H2,1H3,(H,22,23)(H,20,21,24)/b15-9-
InChIKeyBSVRMBALTFISSN-DHDCSXOGSA-N
XLogP3.30
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid with MolForge

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Related Compounds

CID 2226770
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CID 2171457
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CID 11719412
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CID 25008509
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CID 25008510
CID 25008510
CID 1922265
CID 1922265
CID 2275578
CID 2275578
CID 2275580
CID 2275580
CID 5731347
CID 5731347
CID 5974921
CID 5974921
CID 11581007
CID 11581007
CID 21157242
CID 21157242

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 1233406) is 4-[[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid is COc1cccc(/C=C2\SC(=O)NC2=O)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is BSVRMBALTFISSN-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H15NO6S/c1-25-14-4-2-3-13(9-15-17(21)20-19(24)27-15)16(14)26-10-11-5-7-12(8-6-11)18(22)23/h2-9H,10H2,1H3,(H,22,23)(H,20,21,24)/b15-9-.
What are the key properties of 4-[[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid?
4-[[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 385.40 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 1233406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).