ethyl 6-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

C30H37NO5S2 — CID 19196094

About ethyl 6-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

ethyl 6-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (PubChem CID 19196094) has the molecular formula C30H37NO5S2 and a molecular weight of 555.76 g/mol. Its IUPAC name is ethyl 6-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

Molecular Properties

• Compound Name: ethyl 6-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
• PubChem CID: 19196094
• Molecular Formula: C30H37NO5S2
• Molecular Weight: 555.76 g/mol
• Exact Mass: 555.21
• IUPAC Name: ethyl 6-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
• SMILES: CCOC(=O)CCCCCN1C(=O)/C(=C\c2ccc(OCc3ccc(C(C)(C)C)cc3)c(OC)c2)SC1=S
• InChI: InChI=1S/C30H37NO5S2/c1-6-35-27(32)10-8-7-9-17-31-28(33)26(38-29(31)37)19-22-13-16-24(25(18-22)34-5)36-20-21-11-14-23(15-12-21)30(2,3)4/h11-16,18-19H,6-10,17,20H2,1-5H3/b26-19+
• InChIKey: WSEGPAJHYKTIAI-LGUFXXKBSA-N
• XLogP: 6.90
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.76
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 ethyl 6-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The IUPAC name of ethyl 6-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (CID 19196094) is ethyl 6-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

What is the SMILES notation for ethyl 6-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The canonical SMILES for ethyl 6-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is CCOC(=O)CCCCCN1C(=O)/C(=C\c2ccc(OCc3ccc(C(C)(C)C)cc3)c(OC)c2)SC1=S.

What is the InChIKey of ethyl 6-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The InChIKey is WSEGPAJHYKTIAI-LGUFXXKBSA-N. The full InChI is InChI=1S/C30H37NO5S2/c1-6-35-27(32)10-8-7-9-17-31-28(33)26(38-29(31)37)19-22-13-16-24(25(18-22)34-5)36-20-21-11-14-23(15-12-21)30(2,3)4/h11-16,18-19H,6-10,17,20H2,1-5H3/b26-19+.

What are the key properties of ethyl 6-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

ethyl 6-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate has a molecular weight of 555.76 g/mol, XLogP of 6.90, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is sourced from PubChem (CID 19196094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).