5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C22H23NO4S2 — CID 4024334

IUPAC5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=C2SC(=S)N(C)C2=O)ccc1OCCOc1ccc(C)cc1
InChIInChI=1S/C22H23NO4S2/c1-4-25-19-13-16(14-20-21(24)23(3)22(28)29-20)7-10-18(19)27-12-11-26-17-8-5-15(2)6-9-17/h5-10,13-14H,4,11-12H2,1-3H3
InChIKeyVBJOBUNNRQPJIN-UHFFFAOYSA-N
MW429.56 g/mol
LogP4.68
Rot. Bonds8

About 5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4024334) has the molecular formula C22H23NO4S2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4024334
Molecular FormulaC22H23NO4S2
Molecular Weight429.56 g/mol
Exact Mass429.11
IUPAC Name5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=C2SC(=S)N(C)C2=O)ccc1OCCOc1ccc(C)cc1
InChIInChI=1S/C22H23NO4S2/c1-4-25-19-13-16(14-20-21(24)23(3)22(28)29-20)7-10-18(19)27-12-11-26-17-8-5-15(2)6-9-17/h5-10,13-14H,4,11-12H2,1-3H3
InChIKeyVBJOBUNNRQPJIN-UHFFFAOYSA-N
XLogP4.68
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.68
H-Bond Donors ≤ 50
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

5-[[4-[3-(3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3997437
(5Z)-5-[[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2273733
(5Z)-5-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6144096
5-[[4-[3-(4-chloro-3-methylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907348
(5Z)-5-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2278168
(5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334406
(5Z)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354435
(5E)-5-[[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271238
5-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891411
(5E)-5-[(4-ethoxy-3-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 86578975
(5E)-5-[(4-butoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131365
(5Z)-5-[[3-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2278042

Frequently Asked Questions

What is the IUPAC name of 5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4024334) is 5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(C=C2SC(=S)N(C)C2=O)ccc1OCCOc1ccc(C)cc1.
What is the InChIKey of 5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VBJOBUNNRQPJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S2/c1-4-25-19-13-16(14-20-21(24)23(3)22(28)29-20)7-10-18(19)27-12-11-26-17-8-5-15(2)6-9-17/h5-10,13-14H,4,11-12H2,1-3H3.
What are the key properties of 5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 429.56 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4024334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).