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

C27H21ClN2O8S — CID 126166006

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

3-[5-[(Z)-[3-[2-(4-chloro-3-ethoxycarbonylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid (PubChem CID 126166006) has the molecular formula C27H21ClN2O8S and a molecular weight of 568.99 g/mol. Its IUPAC name is 3-[5-[(Z)-[3-[2-(4-chloro-3-ethoxycarbonylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(Z)-[3-[2-(4-chloro-3-ethoxycarbonylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
• PubChem CID: 126166006
• Molecular Formula: C27H21ClN2O8S
• Molecular Weight: 568.99 g/mol
• Exact Mass: 568.07
• IUPAC Name: 3-[5-[(Z)-[3-[2-(4-chloro-3-ethoxycarbonylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
• SMILES: CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cc(C(=O)O)ccc4C)o3)C2=O)ccc1Cl
• InChI: InChI=1S/C27H21ClN2O8S/c1-3-37-26(35)19-11-16(6-8-20(19)28)29-23(31)13-30-24(32)22(39-27(30)36)12-17-7-9-21(38-17)18-10-15(25(33)34)5-4-14(18)2/h4-12H,3,13H2,1-2H3,(H,29,31)(H,33,34)/b22-12-
• InChIKey: WROIARQEBJZLEP-UUYOSTAYSA-N
• XLogP: 5.46
• TPSA: 143.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.99
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 3-[5-[(Z)-[3-[2-(4-chloro-3-ethoxycarbonylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid (CID 126166006) is 3-[5-[(Z)-[3-[2-(4-chloro-3-ethoxycarbonylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid.

What is the SMILES notation for 3-[5-[(Z)-[3-[2-(4-chloro-3-ethoxycarbonylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid?

The canonical SMILES for 3-[5-[(Z)-[3-[2-(4-chloro-3-ethoxycarbonylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid is CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cc(C(=O)O)ccc4C)o3)C2=O)ccc1Cl.

What is the InChIKey of 3-[5-[(Z)-[3-[2-(4-chloro-3-ethoxycarbonylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid?

The InChIKey is WROIARQEBJZLEP-UUYOSTAYSA-N. The full InChI is InChI=1S/C27H21ClN2O8S/c1-3-37-26(35)19-11-16(6-8-20(19)28)29-23(31)13-30-24(32)22(39-27(30)36)12-17-7-9-21(38-17)18-10-15(25(33)34)5-4-14(18)2/h4-12H,3,13H2,1-2H3,(H,29,31)(H,33,34)/b22-12-.

What are the key properties of 3-[5-[(Z)-[3-[2-(4-chloro-3-ethoxycarbonylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid?

3-[5-[(Z)-[3-[2-(4-chloro-3-ethoxycarbonylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid has a molecular weight of 568.99 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(Z)-[3-[2-(4-chloro-3-ethoxycarbonylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid is sourced from PubChem (CID 126166006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).