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

C20H17NO7S — CID 2286382

IUPAC4-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid
SMILESCCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)O)cc3C)o2)C1=O
InChIInChI=1S/C20H17NO7S/c1-3-27-17(22)10-21-18(23)16(29-20(21)26)9-13-5-7-15(28-13)14-6-4-12(19(24)25)8-11(14)2/h4-9H,3,10H2,1-2H3,(H,24,25)/b16-9-
InChIKeyGOZGIDCOOCPNFX-SXGWCWSVSA-N
MW415.42 g/mol
LogP3.55
Rot. Bonds6

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

4-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid (PubChem CID 2286382) has the molecular formula C20H17NO7S and a molecular weight of 415.42 g/mol. Its IUPAC name is 4-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid
PubChem CID2286382
Molecular FormulaC20H17NO7S
Molecular Weight415.42 g/mol
Exact Mass415.07
IUPAC Name4-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid
SMILESCCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)O)cc3C)o2)C1=O
InChIInChI=1S/C20H17NO7S/c1-3-27-17(22)10-21-18(23)16(29-20(21)26)9-13-5-7-15(28-13)14-6-4-12(19(24)25)8-11(14)2/h4-9H,3,10H2,1-2H3,(H,24,25)/b16-9-
InChIKeyGOZGIDCOOCPNFX-SXGWCWSVSA-N
XLogP3.55
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 ≤ 53.55
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'}

Analyze 4-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid (CID 2286382) is 4-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid is CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)O)cc3C)o2)C1=O.
What is the InChIKey of 4-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid?
The InChIKey is GOZGIDCOOCPNFX-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H17NO7S/c1-3-27-17(22)10-21-18(23)16(29-20(21)26)9-13-5-7-15(28-13)14-6-4-12(19(24)25)8-11(14)2/h4-9H,3,10H2,1-2H3,(H,24,25)/b16-9-.
What are the key properties of 4-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid?
4-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid has a molecular weight of 415.42 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid is sourced from PubChem (CID 2286382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).