N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C29H27ClN2O5S2 — CID 126247819

About N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126247819) has the molecular formula C29H27ClN2O5S2 and a molecular weight of 583.13 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126247819
• Molecular Formula: C29H27ClN2O5S2
• Molecular Weight: 583.13 g/mol
• Exact Mass: 582.10
• IUPAC Name: N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4cccc(Cl)c4C)c(OCC)c3)SC2=S)cc1
• InChI: InChI=1S/C29H27ClN2O5S2/c1-4-35-21-12-10-20(11-13-21)32-28(34)26(39-29(32)38)16-19-9-14-24(25(15-19)36-5-2)37-17-27(33)31-23-8-6-7-22(30)18(23)3/h6-16H,4-5,17H2,1-3H3,(H,31,33)/b26-16-
• InChIKey: KUWRTKJXDAGYRX-QQXSKIMKSA-N
• XLogP: 6.87
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.13
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126247819) is N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4cccc(Cl)c4C)c(OCC)c3)SC2=S)cc1.

What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The InChIKey is KUWRTKJXDAGYRX-QQXSKIMKSA-N. The full InChI is InChI=1S/C29H27ClN2O5S2/c1-4-35-21-12-10-20(11-13-21)32-28(34)26(39-29(32)38)16-19-9-14-24(25(15-19)36-5-2)37-17-27(33)31-23-8-6-7-22(30)18(23)3/h6-16H,4-5,17H2,1-3H3,(H,31,33)/b26-16-.

What are the key properties of N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 583.13 g/mol, XLogP of 6.87, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126247819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).