(5Z)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one

C22H25N3O2S — CID 8990633

IUPAC(5Z)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc(N3CCCC3)o2)S/C1=N/c1ccc(C)c(C)c1
InChIInChI=1S/C22H25N3O2S/c1-4-25-21(26)19(14-18-9-10-20(27-18)24-11-5-6-12-24)28-22(25)23-17-8-7-15(2)16(3)13-17/h7-10,13-14H,4-6,11-12H2,1-3H3/b19-14-,23-22+
InChIKeyGPYCIYSXJKBDEN-UVOXWLTBSA-N
MW395.53 g/mol
LogP5.12
Rot. Bonds4

About (5Z)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 8990633) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is (5Z)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID8990633
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name(5Z)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc(N3CCCC3)o2)S/C1=N/c1ccc(C)c(C)c1
InChIInChI=1S/C22H25N3O2S/c1-4-25-21(26)19(14-18-9-10-20(27-18)24-11-5-6-12-24)28-22(25)23-17-8-7-15(2)16(3)13-17/h7-10,13-14H,4-6,11-12H2,1-3H3/b19-14-,23-22+
InChIKeyGPYCIYSXJKBDEN-UVOXWLTBSA-N
XLogP5.12
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.53
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-2-(3-chlorophenyl)imino-3-ethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 9486542
(5E)-2-(2-chlorophenyl)imino-3-ethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 9486336
(5Z)-3-ethyl-2-(4-methoxyphenyl)imino-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 126015539
2-(3,4-dimethylphenyl)imino-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135510489
3-[5-[(E)-[2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 6310826
(5Z)-2-(3,4-dimethylphenyl)imino-5-[(4-ethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one
CID 8990602
(5E)-3-ethyl-2-(4-methylphenyl)imino-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 8555041
3-ethyl-2-(4-methoxyphenyl)imino-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 1233204
(5E)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(2-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 8990595
(5E)-2-(2-ethylphenyl)imino-3-methyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 8990688
2-[4-[(Z)-[2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 8990610
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 126252261

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 8990633) is (5Z)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2ccc(N3CCCC3)o2)S/C1=N/c1ccc(C)c(C)c1.
What is the InChIKey of (5Z)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is GPYCIYSXJKBDEN-UVOXWLTBSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-4-25-21(26)19(14-18-9-10-20(27-18)24-11-5-6-12-24)28-22(25)23-17-8-7-15(2)16(3)13-17/h7-10,13-14H,4-6,11-12H2,1-3H3/b19-14-,23-22+.
What are the key properties of (5Z)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 395.53 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 8990633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).