(5Z)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one

C26H26N4O2S — CID 126251259

IUPAC(5Z)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCc1cc(/C=C2\S/C(=N\c3ccccc3)N(C[C@H]3CCCO3)C2=O)c(C)n1-c1ccccn1
InChIInChI=1S/C26H26N4O2S/c1-18-15-20(19(2)30(18)24-12-6-7-13-27-24)16-23-25(31)29(17-22-11-8-14-32-22)26(33-23)28-21-9-4-3-5-10-21/h3-7,9-10,12-13,15-16,22H,8,11,14,17H2,1-2H3/b23-16-,28-26-/t22-/m1/s1
InChIKeyNBQYFZCUTBXKBX-IMHHSZBNSA-N
MW458.59 g/mol
LogP5.27
Rot. Bonds5

About (5Z)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 126251259) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is (5Z)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID126251259
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name(5Z)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCc1cc(/C=C2\S/C(=N\c3ccccc3)N(C[C@H]3CCCO3)C2=O)c(C)n1-c1ccccn1
InChIInChI=1S/C26H26N4O2S/c1-18-15-20(19(2)30(18)24-12-6-7-13-27-24)16-23-25(31)29(17-22-11-8-14-32-22)26(33-23)28-21-9-4-3-5-10-21/h3-7,9-10,12-13,15-16,22H,8,11,14,17H2,1-2H3/b23-16-,28-26-/t22-/m1/s1
InChIKeyNBQYFZCUTBXKBX-IMHHSZBNSA-N
XLogP5.27
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-cyclohexyl-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 126212457
(5E)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126227191
5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 3729370
(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one
CID 6552858
(5Z)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126251995
(5E)-3-(oxolan-2-ylmethyl)-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
CID 50862782
5-[(4-morpholin-4-ylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 5126466
(5E)-3-(oxolan-2-ylmethyl)-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
CID 50868612
(5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 6370947
(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one
CID 40989976
(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one
CID 40989977
(5Z)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 21374590

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one (CID 126251259) is (5Z)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one is Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(C[C@H]3CCCO3)C2=O)c(C)n1-c1ccccn1.
What is the InChIKey of (5Z)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is NBQYFZCUTBXKBX-IMHHSZBNSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-18-15-20(19(2)30(18)24-12-6-7-13-27-24)16-23-25(31)29(17-22-11-8-14-32-22)26(33-23)28-21-9-4-3-5-10-21/h3-7,9-10,12-13,15-16,22H,8,11,14,17H2,1-2H3/b23-16-,28-26-/t22-/m1/s1.
What are the key properties of (5Z)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one?
(5Z)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 458.59 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126251259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).