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

C18H14ClNOS2 — CID 5293179

IUPAC(5E)-5-[(2-chlorophenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(c1ccccc1)N1C(=O)/C(=C\c2ccccc2Cl)SC1=S
InChIInChI=1S/C18H14ClNOS2/c1-12(13-7-3-2-4-8-13)20-17(21)16(23-18(20)22)11-14-9-5-6-10-15(14)19/h2-12H,1H3/b16-11+
InChIKeyDUEGRVQPRDVSDS-LFIBNONCSA-N
MW359.90 g/mol
LogP5.30
Rot. Bonds3

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

(5E)-5-[(2-chlorophenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5293179) has the molecular formula C18H14ClNOS2 and a molecular weight of 359.90 g/mol. Its IUPAC name is (5E)-5-[(2-chlorophenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2-chlorophenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5293179
Molecular FormulaC18H14ClNOS2
Molecular Weight359.90 g/mol
Exact Mass359.02
IUPAC Name(5E)-5-[(2-chlorophenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(c1ccccc1)N1C(=O)/C(=C\c2ccccc2Cl)SC1=S
InChIInChI=1S/C18H14ClNOS2/c1-12(13-7-3-2-4-8-13)20-17(21)16(23-18(20)22)11-14-9-5-6-10-15(14)19/h2-12H,1H3/b16-11+
InChIKeyDUEGRVQPRDVSDS-LFIBNONCSA-N
XLogP5.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.90
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(5Z)-5-[(2-bromophenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40963157
2-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 43861766
(5E)-5-(naphthalen-1-ylmethylidene)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131925
5-[(3,4-dichlorophenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5214658
(5Z)-3-[(1R)-1-phenylethyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 6981609
3-(1-phenylethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 2874018
(5E)-5-[(4-fluorophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2042422
(5E)-5-[(2-chlorophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2203940
(5Z)-5-(furan-2-ylmethylidene)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40963140
(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6518587
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 42365275
(2R,3R)-2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate
CID 7656838

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-chlorophenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(2-chlorophenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5293179) is (5E)-5-[(2-chlorophenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2-chlorophenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(2-chlorophenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(c1ccccc1)N1C(=O)/C(=C\c2ccccc2Cl)SC1=S.
What is the InChIKey of (5E)-5-[(2-chlorophenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DUEGRVQPRDVSDS-LFIBNONCSA-N. The full InChI is InChI=1S/C18H14ClNOS2/c1-12(13-7-3-2-4-8-13)20-17(21)16(23-18(20)22)11-14-9-5-6-10-15(14)19/h2-12H,1H3/b16-11+.
What are the key properties of (5E)-5-[(2-chlorophenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(2-chlorophenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 359.90 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-chlorophenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5293179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).