(5E)-3-(3-chlorophenyl)-5-[[4-(N-methylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H17ClN2OS2 — CID 18773944

IUPAC(5E)-3-(3-chlorophenyl)-5-[[4-(N-methylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN(c1ccccc1)c1ccc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)cc1
InChIInChI=1S/C23H17ClN2OS2/c1-25(18-7-3-2-4-8-18)19-12-10-16(11-13-19)14-21-22(27)26(23(28)29-21)20-9-5-6-17(24)15-20/h2-15H,1H3/b21-14+
InChIKeyZXKIOICERVSNJP-KGENOOAVSA-N
MW436.99 g/mol
LogP6.51
Rot. Bonds4

About (5E)-3-(3-chlorophenyl)-5-[[4-(N-methylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(3-chlorophenyl)-5-[[4-(N-methylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18773944) has the molecular formula C23H17ClN2OS2 and a molecular weight of 436.99 g/mol. Its IUPAC name is (5E)-3-(3-chlorophenyl)-5-[[4-(N-methylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(3-chlorophenyl)-5-[[4-(N-methylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID18773944
Molecular FormulaC23H17ClN2OS2
Molecular Weight436.99 g/mol
Exact Mass436.05
IUPAC Name(5E)-3-(3-chlorophenyl)-5-[[4-(N-methylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN(c1ccccc1)c1ccc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)cc1
InChIInChI=1S/C23H17ClN2OS2/c1-25(18-7-3-2-4-8-18)19-12-10-16(11-13-19)14-21-22(27)26(23(28)29-21)20-9-5-6-17(24)15-20/h2-15H,1H3/b21-14+
InChIKeyZXKIOICERVSNJP-KGENOOAVSA-N
XLogP6.51
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.99
LogP ≤ 56.51
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-[[4-(N-methylanilino)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 2290352
(5Z)-3-(3-chlorophenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6011877
(5E)-3-(3-chlorophenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1286803
(5Z)-3-(3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 2261975
(5E)-3-(3-chlorophenyl)-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 5287122
(5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873251
5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350731
(5E)-3-(3-chloro-4-methoxyphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1498607
5-[(3-bromo-4-fluorophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2920464
(5Z)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6278038
(5Z)-3-(3-chlorophenyl)-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1312804
[4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 50871576

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-chlorophenyl)-5-[[4-(N-methylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(3-chlorophenyl)-5-[[4-(N-methylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18773944) is (5E)-3-(3-chlorophenyl)-5-[[4-(N-methylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(3-chlorophenyl)-5-[[4-(N-methylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(3-chlorophenyl)-5-[[4-(N-methylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CN(c1ccccc1)c1ccc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)cc1.
What is the InChIKey of (5E)-3-(3-chlorophenyl)-5-[[4-(N-methylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ZXKIOICERVSNJP-KGENOOAVSA-N. The full InChI is InChI=1S/C23H17ClN2OS2/c1-25(18-7-3-2-4-8-18)19-12-10-16(11-13-19)14-21-22(27)26(23(28)29-21)20-9-5-6-17(24)15-20/h2-15H,1H3/b21-14+.
What are the key properties of (5E)-3-(3-chlorophenyl)-5-[[4-(N-methylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(3-chlorophenyl)-5-[[4-(N-methylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 436.99 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-chlorophenyl)-5-[[4-(N-methylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18773944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).