2-[5-[(Z)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

C20H17NO7S — CID 6517290

IUPAC2-[5-[(Z)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCCOC(=O)C(C)N1C(=O)S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C1=O
InChIInChI=1S/C20H17NO7S/c1-3-27-19(25)11(2)21-17(22)16(29-20(21)26)10-12-8-9-15(28-12)13-6-4-5-7-14(13)18(23)24/h4-11H,3H2,1-2H3,(H,23,24)/b16-10-
InChIKeyMRLTXEYLPCUWFS-YBEGLDIGSA-N
MW415.42 g/mol
LogP3.63
Rot. Bonds6

About 2-[5-[(Z)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

2-[5-[(Z)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 6517290) has the molecular formula C20H17NO7S and a molecular weight of 415.42 g/mol. Its IUPAC name is 2-[5-[(Z)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(Z)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID6517290
Molecular FormulaC20H17NO7S
Molecular Weight415.42 g/mol
Exact Mass415.07
IUPAC Name2-[5-[(Z)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCCOC(=O)C(C)N1C(=O)S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C1=O
InChIInChI=1S/C20H17NO7S/c1-3-27-19(25)11(2)21-17(22)16(29-20(21)26)10-12-8-9-15(28-12)13-6-4-5-7-14(13)18(23)24/h4-11H,3H2,1-2H3,(H,23,24)/b16-10-
InChIKeyMRLTXEYLPCUWFS-YBEGLDIGSA-N
XLogP3.63
TPSA114.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(Z)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-[(Z)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 6517290) is 2-[5-[(Z)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[(Z)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[(Z)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is CCOC(=O)C(C)N1C(=O)S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C1=O.
What is the InChIKey of 2-[5-[(Z)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is MRLTXEYLPCUWFS-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H17NO7S/c1-3-27-19(25)11(2)21-17(22)16(29-20(21)26)10-12-8-9-15(28-12)13-6-4-5-7-14(13)18(23)24/h4-11H,3H2,1-2H3,(H,23,24)/b16-10-.
What are the key properties of 2-[5-[(Z)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
2-[5-[(Z)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 415.42 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(Z)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 6517290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).