2-chloro-5-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-3-methylfuran-2-yl]benzoic acid;ethane

C22H22ClNO7S — CID 143088591

About 2-chloro-5-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-3-methylfuran-2-yl]benzoic acid;ethane

2-chloro-5-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-3-methylfuran-2-yl]benzoic acid;ethane (PubChem CID 143088591) has the molecular formula C22H22ClNO7S and a molecular weight of 479.94 g/mol. Its IUPAC name is 2-chloro-5-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-3-methylfuran-2-yl]benzoic acid;ethane.

Molecular Properties

• Compound Name: 2-chloro-5-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-3-methylfuran-2-yl]benzoic acid;ethane
• PubChem CID: 143088591
• Molecular Formula: C22H22ClNO7S
• Molecular Weight: 479.94 g/mol
• Exact Mass: 479.08
• IUPAC Name: 2-chloro-5-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-3-methylfuran-2-yl]benzoic acid;ethane
• SMILES: CC.CCOC(=O)CN1C(=O)S/C(=C\c2cc(C)c(-c3ccc(Cl)c(C(=O)O)c3)o2)C1=O
• InChI: InChI=1S/C20H16ClNO7S.C2H6/c1-3-28-16(23)9-22-18(24)15(30-20(22)27)8-12-6-10(2)17(29-12)11-4-5-14(21)13(7-11)19(25)26;1-2/h4-8H,3,9H2,1-2H3,(H,25,26);1-2H3/b15-8-
• InChIKey: SUIFQZOFJWVDSM-ZTXYIFKNSA-N
• XLogP: 5.23
• TPSA: 114.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.94
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_G(7)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-3-methylfuran-2-yl]benzoic acid;ethane?

The IUPAC name of 2-chloro-5-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-3-methylfuran-2-yl]benzoic acid;ethane (CID 143088591) is 2-chloro-5-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-3-methylfuran-2-yl]benzoic acid;ethane.

What is the SMILES notation for 2-chloro-5-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-3-methylfuran-2-yl]benzoic acid;ethane?

The canonical SMILES for 2-chloro-5-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-3-methylfuran-2-yl]benzoic acid;ethane is CC.CCOC(=O)CN1C(=O)S/C(=C\c2cc(C)c(-c3ccc(Cl)c(C(=O)O)c3)o2)C1=O.

What is the InChIKey of 2-chloro-5-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-3-methylfuran-2-yl]benzoic acid;ethane?

The InChIKey is SUIFQZOFJWVDSM-ZTXYIFKNSA-N. The full InChI is InChI=1S/C20H16ClNO7S.C2H6/c1-3-28-16(23)9-22-18(24)15(30-20(22)27)8-12-6-10(2)17(29-12)11-4-5-14(21)13(7-11)19(25)26;1-2/h4-8H,3,9H2,1-2H3,(H,25,26);1-2H3/b15-8-;.

What are the key properties of 2-chloro-5-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-3-methylfuran-2-yl]benzoic acid;ethane?

2-chloro-5-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-3-methylfuran-2-yl]benzoic acid;ethane has a molecular weight of 479.94 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-3-methylfuran-2-yl]benzoic acid;ethane is sourced from PubChem (CID 143088591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).