(5E)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C14H11Cl2NO2S2 — CID 1326126

IUPAC(5E)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2cc(Cl)cc(Cl)c2OC)SC1=S
InChIInChI=1S/C14H11Cl2NO2S2/c1-3-4-17-13(18)11(21-14(17)20)6-8-5-9(15)7-10(16)12(8)19-2/h3,5-7H,1,4H2,2H3/b11-6+
InChIKeyXRYFQQIFLBUQJC-IZZDOVSWSA-N
MW360.29 g/mol
LogP4.39
Rot. Bonds4

About (5E)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1326126) has the molecular formula C14H11Cl2NO2S2 and a molecular weight of 360.29 g/mol. Its IUPAC name is (5E)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1326126
Molecular FormulaC14H11Cl2NO2S2
Molecular Weight360.29 g/mol
Exact Mass358.96
IUPAC Name(5E)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2cc(Cl)cc(Cl)c2OC)SC1=S
InChIInChI=1S/C14H11Cl2NO2S2/c1-3-4-17-13(18)11(21-14(17)20)6-8-5-9(15)7-10(16)12(8)19-2/h3,5-7H,1,4H2,2H3/b11-6+
InChIKeyXRYFQQIFLBUQJC-IZZDOVSWSA-N
XLogP4.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891170
(5Z)-5-[[3,5-dichloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2202213
5-[[3,5-dichloro-2-(3-phenoxypropoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2905782
[2-chloro-6-methoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate
CID 2298429
(5Z)-5-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5293302
5-[[3,5-dichloro-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2889880
(5Z)-5-[[3,5-dichloro-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271958
4-chloro-2-nitro-6-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenolate
CID 7031718
3-butyl-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2928739
(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1224732
5-[(3-bromo-4-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2854390
(5E)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1369246

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1326126) is (5E)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C\c2cc(Cl)cc(Cl)c2OC)SC1=S.
What is the InChIKey of (5E)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XRYFQQIFLBUQJC-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H11Cl2NO2S2/c1-3-4-17-13(18)11(21-14(17)20)6-8-5-9(15)7-10(16)12(8)19-2/h3,5-7H,1,4H2,2H3/b11-6+.
What are the key properties of (5E)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 360.29 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1326126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).