2-[2-chloro-6-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide

C26H21ClN2O5S2 — CID 126263021

About 2-[2-chloro-6-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide

2-[2-chloro-6-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide (PubChem CID 126263021) has the molecular formula C26H21ClN2O5S2 and a molecular weight of 541.05 g/mol. Its IUPAC name is 2-[2-chloro-6-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-6-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• PubChem CID: 126263021
• Molecular Formula: C26H21ClN2O5S2
• Molecular Weight: 541.05 g/mol
• Exact Mass: 540.06
• IUPAC Name: 2-[2-chloro-6-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• SMILES: COc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(OCC(=O)Nc4ccccc4)c(OC)c3)SC2=S)cc1
• InChI: InChI=1S/C26H21ClN2O5S2/c1-32-19-10-8-18(9-11-19)29-25(31)22(36-26(29)35)14-16-12-20(27)24(21(13-16)33-2)34-15-23(30)28-17-6-4-3-5-7-17/h3-14H,15H2,1-2H3,(H,28,30)/b22-14-
• InChIKey: MNKXTXRMWCAJIZ-HMAPJEAMSA-N
• XLogP: 5.78
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.05
LogP ≤ 5	5.78
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 2-[2-chloro-6-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2-chloro-6-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide (CID 126263021) is 2-[2-chloro-6-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[2-chloro-6-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[2-chloro-6-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide is COc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(OCC(=O)Nc4ccccc4)c(OC)c3)SC2=S)cc1.

What is the InChIKey of 2-[2-chloro-6-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The InChIKey is MNKXTXRMWCAJIZ-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H21ClN2O5S2/c1-32-19-10-8-18(9-11-19)29-25(31)22(36-26(29)35)14-16-12-20(27)24(21(13-16)33-2)34-15-23(30)28-17-6-4-3-5-7-17/h3-14H,15H2,1-2H3,(H,28,30)/b22-14-.

What are the key properties of 2-[2-chloro-6-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

2-[2-chloro-6-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide has a molecular weight of 541.05 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-6-methoxy-4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126263021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).