ethyl 2,4-dimethyl-5-[(Z)-[3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylate

C27H27N3O3S — CID 71496105

IUPACethyl 2,4-dimethyl-5-[(Z)-[3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)c1C
InChIInChI=1S/C27H27N3O3S/c1-6-33-26(32)24-18(4)22(28-19(24)5)15-23-25(31)30(21-13-9-17(3)10-14-21)27(34-23)29-20-11-7-16(2)8-12-20/h7-15,28H,6H2,1-5H3/b23-15-,29-27-
InChIKeyYDRGRVNKIZEXNW-XXPUNLKPSA-N
MW473.60 g/mol
LogP6.23
Rot. Bonds5

About ethyl 2,4-dimethyl-5-[(Z)-[3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[(Z)-[3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylate (PubChem CID 71496105) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[(Z)-[3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[(Z)-[3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylate
PubChem CID71496105
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Nameethyl 2,4-dimethyl-5-[(Z)-[3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)c1C
InChIInChI=1S/C27H27N3O3S/c1-6-33-26(32)24-18(4)22(28-19(24)5)15-23-25(31)30(21-13-9-17(3)10-14-21)27(34-23)29-20-11-7-16(2)8-12-20/h7-15,28H,6H2,1-5H3/b23-15-,29-27-
InChIKeyYDRGRVNKIZEXNW-XXPUNLKPSA-N
XLogP6.23
TPSA74.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2,4-dimethyl-5-[(Z)-[3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[(Z)-[3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[(Z)-[3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylate (CID 71496105) is ethyl 2,4-dimethyl-5-[(Z)-[3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[(Z)-[3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[(Z)-[3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[(Z)-[3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylate?
The InChIKey is YDRGRVNKIZEXNW-XXPUNLKPSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-6-33-26(32)24-18(4)22(28-19(24)5)15-23-25(31)30(21-13-9-17(3)10-14-21)27(34-23)29-20-11-7-16(2)8-12-20/h7-15,28H,6H2,1-5H3/b23-15-,29-27-.
What are the key properties of ethyl 2,4-dimethyl-5-[(Z)-[3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[(Z)-[3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylate has a molecular weight of 473.60 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[(Z)-[3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 71496105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).