(5E)-3-(2-ethoxyethyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C19H21N3O2S — CID 50853547

IUPAC(5E)-3-(2-ethoxyethyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCCOCCN1C(=O)/C(=C\c2ccn(C)c2)S/C1=N/c1ccccc1
InChIInChI=1S/C19H21N3O2S/c1-3-24-12-11-22-18(23)17(13-15-9-10-21(2)14-15)25-19(22)20-16-7-5-4-6-8-16/h4-10,13-14H,3,11-12H2,1-2H3/b17-13+,20-19+
InChIKeyAYIRVHRIOFVHHR-SXXHPKIYSA-N
MW355.46 g/mol
LogP3.67
Rot. Bonds6

About (5E)-3-(2-ethoxyethyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one

(5E)-3-(2-ethoxyethyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 50853547) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is (5E)-3-(2-ethoxyethyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(2-ethoxyethyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID50853547
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name(5E)-3-(2-ethoxyethyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCCOCCN1C(=O)/C(=C\c2ccn(C)c2)S/C1=N/c1ccccc1
InChIInChI=1S/C19H21N3O2S/c1-3-24-12-11-22-18(23)17(13-15-9-10-21(2)14-15)25-19(22)20-16-7-5-4-6-8-16/h4-10,13-14H,3,11-12H2,1-2H3/b17-13+,20-19+
InChIKeyAYIRVHRIOFVHHR-SXXHPKIYSA-N
XLogP3.67
TPSA46.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-3-(2-ethoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 126103499
methyl 2-[4-[[3-(2-ethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 4207830
(5Z)-3-(2-ethoxyethyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 50856293
(5E)-3-(furan-2-ylmethyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 50853614
5-[(4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 3947839
3-(2-methoxyethyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 4179195
(5Z)-5-benzylidene-3-hexadecyl-2-phenylimino-1,3-thiazolidin-4-one
CID 6283091
methyl 2-[2-chloro-4-[[3-(2-ethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 73380730
(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
CID 9485026
3-(2-ethoxyethyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 3663264
(5E)-3-(2-methoxyethyl)-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 50857395
(5Z)-5-[[4-(hydroxymethyl)phenyl]methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
CID 144967472

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-ethoxyethyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(2-ethoxyethyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 50853547) is (5E)-3-(2-ethoxyethyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(2-ethoxyethyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(2-ethoxyethyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is CCOCCN1C(=O)/C(=C\c2ccn(C)c2)S/C1=N/c1ccccc1.
What is the InChIKey of (5E)-3-(2-ethoxyethyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is AYIRVHRIOFVHHR-SXXHPKIYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-3-24-12-11-22-18(23)17(13-15-9-10-21(2)14-15)25-19(22)20-16-7-5-4-6-8-16/h4-10,13-14H,3,11-12H2,1-2H3/b17-13+,20-19+.
What are the key properties of (5E)-3-(2-ethoxyethyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
(5E)-3-(2-ethoxyethyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 355.46 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-ethoxyethyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 50853547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).