[2-chloro-6-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate

C23H20ClNO5S2 — CID 2277140

About [2-chloro-6-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate

[2-chloro-6-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate (PubChem CID 2277140) has the molecular formula C23H20ClNO5S2 and a molecular weight of 490.00 g/mol. Its IUPAC name is [2-chloro-6-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [2-chloro-6-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate
• PubChem CID: 2277140
• Molecular Formula: C23H20ClNO5S2
• Molecular Weight: 490.00 g/mol
• Exact Mass: 489.05
• IUPAC Name: [2-chloro-6-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate
• SMILES: C=CCN1C(=O)/C(=C\c2cc(Cl)c(OC(=O)c3ccc(OC)cc3)c(OCC)c2)SC1=S
• InChI: InChI=1S/C23H20ClNO5S2/c1-4-10-25-21(26)19(32-23(25)31)13-14-11-17(24)20(18(12-14)29-5-2)30-22(27)15-6-8-16(28-3)9-7-15/h4,6-9,11-13H,1,5,10H2,2-3H3/b19-13+
• InChIKey: QMNIDYLTZVZBND-CPNJWEJPSA-N
• XLogP: 5.35
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.00
LogP ≤ 5	5.35
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': 'isolated_alkene', '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 [2-chloro-6-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate?

The IUPAC name of [2-chloro-6-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate (CID 2277140) is [2-chloro-6-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate.

What is the SMILES notation for [2-chloro-6-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate?

The canonical SMILES for [2-chloro-6-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate is C=CCN1C(=O)/C(=C\c2cc(Cl)c(OC(=O)c3ccc(OC)cc3)c(OCC)c2)SC1=S.

What is the InChIKey of [2-chloro-6-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate?

The InChIKey is QMNIDYLTZVZBND-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H20ClNO5S2/c1-4-10-25-21(26)19(32-23(25)31)13-14-11-17(24)20(18(12-14)29-5-2)30-22(27)15-6-8-16(28-3)9-7-15/h4,6-9,11-13H,1,5,10H2,2-3H3/b19-13+.

What are the key properties of [2-chloro-6-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate?

[2-chloro-6-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate has a molecular weight of 490.00 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-6-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 2277140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).