[4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate

C30H27NO6S2 — CID 3399800

About [4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate

[4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 3399800) has the molecular formula C30H27NO6S2 and a molecular weight of 561.68 g/mol. Its IUPAC name is [4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
• PubChem CID: 3399800
• Molecular Formula: C30H27NO6S2
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.13
• IUPAC Name: [4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
• SMILES: COc1ccc(C=CC(=O)Oc2ccc(C=C3SC(=S)N(CCc4ccc(OC)c(OC)c4)C3=O)cc2)cc1
• InChI: InChI=1S/C30H27NO6S2/c1-34-23-10-4-20(5-11-23)9-15-28(32)37-24-12-6-21(7-13-24)19-27-29(33)31(30(38)39-27)17-16-22-8-14-25(35-2)26(18-22)36-3/h4-15,18-19H,16-17H2,1-3H3
• InChIKey: TUIQPUAFCPJQLH-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 74.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate?

The IUPAC name of [4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate (CID 3399800) is [4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)Oc2ccc(C=C3SC(=S)N(CCc4ccc(OC)c(OC)c4)C3=O)cc2)cc1.

What is the InChIKey of [4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate?

The InChIKey is TUIQPUAFCPJQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO6S2/c1-34-23-10-4-20(5-11-23)9-15-28(32)37-24-12-6-21(7-13-24)19-27-29(33)31(30(38)39-27)17-16-22-8-14-25(35-2)26(18-22)36-3/h4-15,18-19H,16-17H2,1-3H3.

What are the key properties of [4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate?

[4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 561.68 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 3399800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).