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

C15H14N2OS2 — CID 5497849

IUPAC(5E)-3-ethyl-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cn(C)c3ccccc23)SC1=S
InChIInChI=1S/C15H14N2OS2/c1-3-17-14(18)13(20-15(17)19)8-10-9-16(2)12-7-5-4-6-11(10)12/h4-9H,3H2,1-2H3/b13-8+
InChIKeyQLUTUVWHSRJHAQ-MDWZMJQESA-N
MW302.42 g/mol
LogP3.40
Rot. Bonds2

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

(5E)-3-ethyl-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5497849) has the molecular formula C15H14N2OS2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-ethyl-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5497849
Molecular FormulaC15H14N2OS2
Molecular Weight302.42 g/mol
Exact Mass302.05
IUPAC Name(5E)-3-ethyl-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cn(C)c3ccccc23)SC1=S
InChIInChI=1S/C15H14N2OS2/c1-3-17-14(18)13(20-15(17)19)8-10-9-16(2)12-7-5-4-6-11(10)12/h4-9H,3H2,1-2H3/b13-8+
InChIKeyQLUTUVWHSRJHAQ-MDWZMJQESA-N
XLogP3.40
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5E)-3-methyl-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1250058
6-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 2011221
5-[(1-benzylindol-3-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1365164
5-[(1-methylindol-3-yl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3878410
(5Z)-5-[(1-propan-2-ylindol-3-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344914
(5Z)-3-anilino-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2009636
(5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873417
propan-2-yl 2-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
CID 73462808
(5E)-5-[(1-methylindol-3-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1301236
3-(4-fluorophenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4298992
(5E)-3-ethyl-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252231
(5Z)-3-ethyl-5-[(9-methylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 15375095

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-ethyl-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5497849) is (5E)-3-ethyl-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-ethyl-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-ethyl-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cn(C)c3ccccc23)SC1=S.
What is the InChIKey of (5E)-3-ethyl-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QLUTUVWHSRJHAQ-MDWZMJQESA-N. The full InChI is InChI=1S/C15H14N2OS2/c1-3-17-14(18)13(20-15(17)19)8-10-9-16(2)12-7-5-4-6-11(10)12/h4-9H,3H2,1-2H3/b13-8+.
What are the key properties of (5E)-3-ethyl-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-ethyl-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 302.42 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5497849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).