(5E)-3-(3-aminophenyl)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H16N2OS2 — CID 82030967

IUPAC(5E)-3-(3-aminophenyl)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1ccc(/C=C2/SC(=S)N(c3cccc(N)c3)C2=O)cc1
InChIInChI=1S/C18H16N2OS2/c1-2-12-6-8-13(9-7-12)10-16-17(21)20(18(22)23-16)15-5-3-4-14(19)11-15/h3-11H,2,19H2,1H3/b16-10+
InChIKeyDRQKJQPNTZUQGK-MHWRWJLKSA-N
MW340.47 g/mol
LogP4.24
Rot. Bonds3

About (5E)-3-(3-aminophenyl)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(3-aminophenyl)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 82030967) has the molecular formula C18H16N2OS2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (5E)-3-(3-aminophenyl)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(3-aminophenyl)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID82030967
Molecular FormulaC18H16N2OS2
Molecular Weight340.47 g/mol
Exact Mass340.07
IUPAC Name(5E)-3-(3-aminophenyl)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1ccc(/C=C2/SC(=S)N(c3cccc(N)c3)C2=O)cc1
InChIInChI=1S/C18H16N2OS2/c1-2-12-6-8-13(9-7-12)10-16-17(21)20(18(22)23-16)15-5-3-4-14(19)11-15/h3-11H,2,19H2,1H3/b16-10+
InChIKeyDRQKJQPNTZUQGK-MHWRWJLKSA-N
XLogP4.24
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 5081323
(5Z)-5-[(4-ethylphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7516014
3-(4-ethylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514337
(5Z)-3-(4-ethylphenyl)-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528040
2-carboxy-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
CID 54704951
(5E)-5-[(4-ethylphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1328779
3-(4-ethylphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515306
(5E)-5-[(4-ethylphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6368996
3-ethyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4587575
(5Z)-3-(3-chlorophenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6011877
5-[[4-(diethylamino)phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2921015
ethyl 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 19174558

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-aminophenyl)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(3-aminophenyl)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 82030967) is (5E)-3-(3-aminophenyl)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(3-aminophenyl)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(3-aminophenyl)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCc1ccc(/C=C2/SC(=S)N(c3cccc(N)c3)C2=O)cc1.
What is the InChIKey of (5E)-3-(3-aminophenyl)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DRQKJQPNTZUQGK-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H16N2OS2/c1-2-12-6-8-13(9-7-12)10-16-17(21)20(18(22)23-16)15-5-3-4-14(19)11-15/h3-11H,2,19H2,1H3/b16-10+.
What are the key properties of (5E)-3-(3-aminophenyl)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(3-aminophenyl)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 340.47 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-aminophenyl)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 82030967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).