(5Z)-5-[[5-chloro-2-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H22ClNO4S2 — CID 6075921

IUPAC(5Z)-5-[[5-chloro-2-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(OCCOCCOc2ccc(Cl)cc2/C=C2\SC(=S)NC2=O)cc1C
InChIInChI=1S/C22H22ClNO4S2/c1-14-3-5-18(11-15(14)2)27-9-7-26-8-10-28-19-6-4-17(23)12-16(19)13-20-21(25)24-22(29)30-20/h3-6,11-13H,7-10H2,1-2H3,(H,24,25,29)/b20-13-
InChIKeyMQUHFVUVOVMIKO-MOSHPQCFSA-N
MW464.01 g/mol
LogP4.92
Rot. Bonds9

About (5Z)-5-[[5-chloro-2-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[5-chloro-2-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6075921) has the molecular formula C22H22ClNO4S2 and a molecular weight of 464.01 g/mol. Its IUPAC name is (5Z)-5-[[5-chloro-2-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-chloro-2-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6075921
Molecular FormulaC22H22ClNO4S2
Molecular Weight464.01 g/mol
Exact Mass463.07
IUPAC Name(5Z)-5-[[5-chloro-2-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(OCCOCCOc2ccc(Cl)cc2/C=C2\SC(=S)NC2=O)cc1C
InChIInChI=1S/C22H22ClNO4S2/c1-14-3-5-18(11-15(14)2)27-9-7-26-8-10-28-19-6-4-17(23)12-16(19)13-20-21(25)24-22(29)30-20/h3-6,11-13H,7-10H2,1-2H3,(H,24,25,29)/b20-13-
InChIKeyMQUHFVUVOVMIKO-MOSHPQCFSA-N
XLogP4.92
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[[5-chloro-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2290961
(5E)-5-[[3-chloro-4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46498444
(5Z)-5-[[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2272454
(5E)-5-[[5-chloro-2-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2230664
5-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 57374075
5-[[5-chloro-2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2895966
5-[[2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2905174
5-[[3-chloro-5-methoxy-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3365566
(5Z)-5-[(2,5-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6243032
5-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2896076
(5Z)-5-[[5-bromo-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2294050
(5Z)-5-[[5-(2,4-dichlorophenyl)-2-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58643002

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-chloro-2-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-chloro-2-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6075921) is (5Z)-5-[[5-chloro-2-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-chloro-2-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-chloro-2-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(OCCOCCOc2ccc(Cl)cc2/C=C2\SC(=S)NC2=O)cc1C.
What is the InChIKey of (5Z)-5-[[5-chloro-2-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MQUHFVUVOVMIKO-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H22ClNO4S2/c1-14-3-5-18(11-15(14)2)27-9-7-26-8-10-28-19-6-4-17(23)12-16(19)13-20-21(25)24-22(29)30-20/h3-6,11-13H,7-10H2,1-2H3,(H,24,25,29)/b20-13-.
What are the key properties of (5Z)-5-[[5-chloro-2-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[5-chloro-2-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 464.01 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-chloro-2-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6075921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).