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

C25H23N3O3S — CID 71496104

IUPACethyl 2,4-dimethyl-5-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c1C
InChIInChI=1S/C25H23N3O3S/c1-4-31-24(30)22-16(2)20(26-17(22)3)15-21-23(29)28(19-13-9-6-10-14-19)25(32-21)27-18-11-7-5-8-12-18/h5-15,26H,4H2,1-3H3/b21-15-,27-25-
InChIKeyJJXQQVDGVYWXJQ-USZFSVTMSA-N
MW445.54 g/mol
LogP5.62
Rot. Bonds5

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

ethyl 2,4-dimethyl-5-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-1H-pyrrole-3-carboxylate (PubChem CID 71496104) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-1H-pyrrole-3-carboxylate
PubChem CID71496104
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Nameethyl 2,4-dimethyl-5-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c1C
InChIInChI=1S/C25H23N3O3S/c1-4-31-24(30)22-16(2)20(26-17(22)3)15-21-23(29)28(19-13-9-6-10-14-19)25(32-21)27-18-11-7-5-8-12-18/h5-15,26H,4H2,1-3H3/b21-15-,27-25-
InChIKeyJJXQQVDGVYWXJQ-USZFSVTMSA-N
XLogP5.62
TPSA74.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.62
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-1H-pyrrole-3-carboxylate (CID 71496104) is ethyl 2,4-dimethyl-5-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-1H-pyrrole-3-carboxylate?
The InChIKey is JJXQQVDGVYWXJQ-USZFSVTMSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-4-31-24(30)22-16(2)20(26-17(22)3)15-21-23(29)28(19-13-9-6-10-14-19)25(32-21)27-18-11-7-5-8-12-18/h5-15,26H,4H2,1-3H3/b21-15-,27-25-.
What are the key properties of ethyl 2,4-dimethyl-5-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-1H-pyrrole-3-carboxylate has a molecular weight of 445.54 g/mol, XLogP of 5.62, 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)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 71496104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).