(5E)-5-[[2-chloro-3-(dimethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C14H15ClN2OS2 — CID 2190688

IUPAC(5E)-5-[[2-chloro-3-(dimethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cccc(N(C)C)c2Cl)SC1=S
InChIInChI=1S/C14H15ClN2OS2/c1-4-17-13(18)11(20-14(17)19)8-9-6-5-7-10(12(9)15)16(2)3/h5-8H,4H2,1-3H3/b11-8+
InChIKeyHMARMHHQHHIFIS-DHZHZOJOSA-N
MW326.87 g/mol
LogP3.63
Rot. Bonds3

About (5E)-5-[[2-chloro-3-(dimethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[2-chloro-3-(dimethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2190688) has the molecular formula C14H15ClN2OS2 and a molecular weight of 326.87 g/mol. Its IUPAC name is (5E)-5-[[2-chloro-3-(dimethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[2-chloro-3-(dimethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2190688
Molecular FormulaC14H15ClN2OS2
Molecular Weight326.87 g/mol
Exact Mass326.03
IUPAC Name(5E)-5-[[2-chloro-3-(dimethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cccc(N(C)C)c2Cl)SC1=S
InChIInChI=1S/C14H15ClN2OS2/c1-4-17-13(18)11(20-14(17)19)8-9-6-5-7-10(12(9)15)16(2)3/h5-8H,4H2,1-3H3/b11-8+
InChIKeyHMARMHHQHHIFIS-DHZHZOJOSA-N
XLogP3.63
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 53.63
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)-5-[(2,3-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2262951
(5E)-3-ethyl-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252231
(5E)-5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2198745
5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2904254
(5Z)-3-ethyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2064074
(5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5287127
(5E)-5-[(2,3-dichlorophenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17470474
3-ethyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2889628
2-[5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2854137
(5E)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252220
3-ethyl-5-[[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2917010
(5E)-3-ethyl-5-[[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2291331

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-chloro-3-(dimethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[2-chloro-3-(dimethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2190688) is (5E)-5-[[2-chloro-3-(dimethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[2-chloro-3-(dimethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[2-chloro-3-(dimethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cccc(N(C)C)c2Cl)SC1=S.
What is the InChIKey of (5E)-5-[[2-chloro-3-(dimethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HMARMHHQHHIFIS-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H15ClN2OS2/c1-4-17-13(18)11(20-14(17)19)8-9-6-5-7-10(12(9)15)16(2)3/h5-8H,4H2,1-3H3/b11-8+.
What are the key properties of (5E)-5-[[2-chloro-3-(dimethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[2-chloro-3-(dimethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 326.87 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-chloro-3-(dimethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2190688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).