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

C13H17N3OS — CID 50853514

IUPAC(5E)-3-ethyl-2-ethylimino-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCC/N=C1\S/C(=C/c2ccn(C)c2)C(=O)N1CC
InChIInChI=1S/C13H17N3OS/c1-4-14-13-16(5-2)12(17)11(18-13)8-10-6-7-15(3)9-10/h6-9H,4-5H2,1-3H3/b11-8+,14-13-
InChIKeyGTRYPNJSAPAJNR-SOAFUOFCSA-N
MW263.37 g/mol
LogP2.34
Rot. Bonds3

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

(5E)-3-ethyl-2-ethylimino-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 50853514) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is (5E)-3-ethyl-2-ethylimino-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-ethyl-2-ethylimino-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID50853514
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name(5E)-3-ethyl-2-ethylimino-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCC/N=C1\S/C(=C/c2ccn(C)c2)C(=O)N1CC
InChIInChI=1S/C13H17N3OS/c1-4-14-13-16(5-2)12(17)11(18-13)8-10-6-7-15(3)9-10/h6-9H,4-5H2,1-3H3/b11-8+,14-13-
InChIKeyGTRYPNJSAPAJNR-SOAFUOFCSA-N
XLogP2.34
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-3-ethyl-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50853636
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
CID 6137186
(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 50853642
(5Z)-3-ethyl-2-ethylimino-5-[(2-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18838722
(5Z)-3-ethyl-2-ethylimino-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18838724
5-[(5-bromothiophen-2-yl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
CID 3513550
(5Z)-3-ethyl-2-ethylimino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 6054887
(5E)-3-(2-ethoxyethyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 50853547
(5E)-3-(furan-2-ylmethyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 50853614
2-[4-[(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid
CID 3959365
5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
CID 4515459
(5E)-3-ethyl-2-ethylimino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one
CID 126234991

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-2-ethylimino-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-ethyl-2-ethylimino-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one (CID 50853514) is (5E)-3-ethyl-2-ethylimino-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-ethyl-2-ethylimino-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-ethyl-2-ethylimino-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one is CC/N=C1\S/C(=C/c2ccn(C)c2)C(=O)N1CC.
What is the InChIKey of (5E)-3-ethyl-2-ethylimino-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is GTRYPNJSAPAJNR-SOAFUOFCSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-4-14-13-16(5-2)12(17)11(18-13)8-10-6-7-15(3)9-10/h6-9H,4-5H2,1-3H3/b11-8+,14-13-.
What are the key properties of (5E)-3-ethyl-2-ethylimino-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one?
(5E)-3-ethyl-2-ethylimino-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 263.37 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-2-ethylimino-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 50853514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).