ethyl 3-amino-5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-1-benzothiophene-2-carboxylate

C18H16N4O5S2 — CID 172927057

About ethyl 3-amino-5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-1-benzothiophene-2-carboxylate

ethyl 3-amino-5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-1-benzothiophene-2-carboxylate (PubChem CID 172927057) has the molecular formula C18H16N4O5S2 and a molecular weight of 432.48 g/mol. Its IUPAC name is ethyl 3-amino-5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-amino-5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-1-benzothiophene-2-carboxylate
• PubChem CID: 172927057
• Molecular Formula: C18H16N4O5S2
• Molecular Weight: 432.48 g/mol
• Exact Mass: 432.06
• IUPAC Name: ethyl 3-amino-5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-1-benzothiophene-2-carboxylate
• SMILES: CCOC(=O)c1sc2ccc(C=N/N=C3/NC(=O)/C(=C\C(=O)OC)S3)cc2c1N
• InChI: InChI=1S/C18H16N4O5S2/c1-3-27-17(25)15-14(19)10-6-9(4-5-11(10)28-15)8-20-22-18-21-16(24)12(29-18)7-13(23)26-2/h4-8H,3,19H2,1-2H3,(H,21,22,24)/b12-7+,20-8?
• InChIKey: WVVMDHRNYOSSTH-PCNMSKDTSA-N
• XLogP: 2.27
• TPSA: 132.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.48
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-1-benzothiophene-2-carboxylate?

The IUPAC name of ethyl 3-amino-5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-1-benzothiophene-2-carboxylate (CID 172927057) is ethyl 3-amino-5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-1-benzothiophene-2-carboxylate.

What is the SMILES notation for ethyl 3-amino-5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-1-benzothiophene-2-carboxylate?

The canonical SMILES for ethyl 3-amino-5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccc(C=N/N=C3/NC(=O)/C(=C\C(=O)OC)S3)cc2c1N.

What is the InChIKey of ethyl 3-amino-5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-1-benzothiophene-2-carboxylate?

The InChIKey is WVVMDHRNYOSSTH-PCNMSKDTSA-N. The full InChI is InChI=1S/C18H16N4O5S2/c1-3-27-17(25)15-14(19)10-6-9(4-5-11(10)28-15)8-20-22-18-21-16(24)12(29-18)7-13(23)26-2/h4-8H,3,19H2,1-2H3,(H,21,22,24)/b12-7+,20-8?.

What are the key properties of ethyl 3-amino-5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-1-benzothiophene-2-carboxylate?

ethyl 3-amino-5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-1-benzothiophene-2-carboxylate has a molecular weight of 432.48 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-amino-5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 172927057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).