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

C18H13Cl2NO2S2 — CID 126339873

IUPAC(5E)-3-(3,4-dichlorophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cccc(/C=C2/SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)c1
InChIInChI=1S/C18H13Cl2NO2S2/c1-2-23-13-5-3-4-11(8-13)9-16-17(22)21(18(24)25-16)12-6-7-14(19)15(20)10-12/h3-10H,2H2,1H3/b16-9+
InChIKeyVLDNOGMFWXNMPC-CXUHLZMHSA-N
MW410.35 g/mol
LogP5.80
Rot. Bonds4

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

(5E)-3-(3,4-dichlorophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126339873) has the molecular formula C18H13Cl2NO2S2 and a molecular weight of 410.35 g/mol. Its IUPAC name is (5E)-3-(3,4-dichlorophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(3,4-dichlorophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126339873
Molecular FormulaC18H13Cl2NO2S2
Molecular Weight410.35 g/mol
Exact Mass408.98
IUPAC Name(5E)-3-(3,4-dichlorophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cccc(/C=C2/SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)c1
InChIInChI=1S/C18H13Cl2NO2S2/c1-2-23-13-5-3-4-11(8-13)9-16-17(22)21(18(24)25-16)12-6-7-14(19)15(20)10-12/h3-10H,2H2,1H3/b16-9+
InChIKeyVLDNOGMFWXNMPC-CXUHLZMHSA-N
XLogP5.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.35
LogP ≤ 55.80
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

(5Z)-3-(3,4-dichlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351101
(5Z)-3-(4-bromophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344108
(5E)-5-[(3-ethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345682
(5E)-5-[(3-chlorophenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 96874665
2-[3-[(Z)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,6-dimethylphenyl)acetamide
CID 126260969
2-[3-[(Z)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-ethylphenyl)acetamide
CID 126265286
(5E)-3-(4-ethoxyphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124522903
(5E)-5-[(3-ethoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336879
N-(2,3-dichlorophenyl)-2-[3-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126239330
(5E)-3-(3-chloro-4-methoxyphenyl)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351864
(5Z)-5-[(3-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 47109141
(5Z)-3-(3,4-dichlorophenyl)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336990

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3,4-dichlorophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(3,4-dichlorophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126339873) is (5E)-3-(3,4-dichlorophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(3,4-dichlorophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(3,4-dichlorophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cccc(/C=C2/SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)c1.
What is the InChIKey of (5E)-3-(3,4-dichlorophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VLDNOGMFWXNMPC-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H13Cl2NO2S2/c1-2-23-13-5-3-4-11(8-13)9-16-17(22)21(18(24)25-16)12-6-7-14(19)15(20)10-12/h3-10H,2H2,1H3/b16-9+.
What are the key properties of (5E)-3-(3,4-dichlorophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(3,4-dichlorophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 410.35 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3,4-dichlorophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126339873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).