methyl (2E)-2-[(2E)-2-(2-anilino-1-cyano-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate

C21H15N3O4S — CID 1194124

About methyl (2E)-2-[(2E)-2-(2-anilino-1-cyano-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate

methyl (2E)-2-[(2E)-2-(2-anilino-1-cyano-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 1194124) has the molecular formula C21H15N3O4S and a molecular weight of 405.44 g/mol. Its IUPAC name is methyl (2E)-2-[(2E)-2-(2-anilino-1-cyano-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

• Compound Name: methyl (2E)-2-[(2E)-2-(2-anilino-1-cyano-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
• PubChem CID: 1194124
• Molecular Formula: C21H15N3O4S
• Molecular Weight: 405.44 g/mol
• Exact Mass: 405.08
• IUPAC Name: methyl (2E)-2-[(2E)-2-(2-anilino-1-cyano-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
• SMILES: COC(=O)/C=c1/s/c(=C(\C#N)C(=O)Nc2ccccc2)n(-c2ccccc2)c1=O
• InChI: InChI=1S/C21H15N3O4S/c1-28-18(25)12-17-20(27)24(15-10-6-3-7-11-15)21(29-17)16(13-22)19(26)23-14-8-4-2-5-9-14/h2-12H,1H3,(H,23,26)/b17-12+,21-16+
• InChIKey: BIMOWFCBHXQNFX-REGXUJMISA-N
• XLogP: 1.17
• TPSA: 101.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.44
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2E)-2-(2-anilino-1-cyano-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?

The IUPAC name of methyl (2E)-2-[(2E)-2-(2-anilino-1-cyano-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate (CID 1194124) is methyl (2E)-2-[(2E)-2-(2-anilino-1-cyano-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate.

What is the SMILES notation for methyl (2E)-2-[(2E)-2-(2-anilino-1-cyano-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?

The canonical SMILES for methyl (2E)-2-[(2E)-2-(2-anilino-1-cyano-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=c1/s/c(=C(\C#N)C(=O)Nc2ccccc2)n(-c2ccccc2)c1=O.

What is the InChIKey of methyl (2E)-2-[(2E)-2-(2-anilino-1-cyano-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?

The InChIKey is BIMOWFCBHXQNFX-REGXUJMISA-N. The full InChI is InChI=1S/C21H15N3O4S/c1-28-18(25)12-17-20(27)24(15-10-6-3-7-11-15)21(29-17)16(13-22)19(26)23-14-8-4-2-5-9-14/h2-12H,1H3,(H,23,26)/b17-12+,21-16+.

What are the key properties of methyl (2E)-2-[(2E)-2-(2-anilino-1-cyano-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?

methyl (2E)-2-[(2E)-2-(2-anilino-1-cyano-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 405.44 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E)-2-[(2E)-2-(2-anilino-1-cyano-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 1194124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).