5-[[2-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C23H25NO4S2 — CID 3646051

IUPAC5-[[2-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cccc(C=C2SC(=S)N(C)C2=O)c1OCCCOc1cc(C)cc(C)c1
InChIInChI=1S/C23H25NO4S2/c1-15-11-16(2)13-18(12-15)27-9-6-10-28-21-17(7-5-8-19(21)26-4)14-20-22(25)24(3)23(29)30-20/h5,7-8,11-14H,6,9-10H2,1-4H3
InChIKeyHXEJFEKHNRZUKX-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.99
Rot. Bonds8

About 5-[[2-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3646051) has the molecular formula C23H25NO4S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 5-[[2-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[2-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3646051
Molecular FormulaC23H25NO4S2
Molecular Weight443.59 g/mol
Exact Mass443.12
IUPAC Name5-[[2-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cccc(C=C2SC(=S)N(C)C2=O)c1OCCCOc1cc(C)cc(C)c1
InChIInChI=1S/C23H25NO4S2/c1-15-11-16(2)13-18(12-15)27-9-6-10-28-21-17(7-5-8-19(21)26-4)14-20-22(25)24(3)23(29)30-20/h5,7-8,11-14H,6,9-10H2,1-4H3
InChIKeyHXEJFEKHNRZUKX-UHFFFAOYSA-N
XLogP4.99
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.99
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

(5E)-3-methyl-5-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2273761
5-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2890812
(5Z)-5-[(3-ethoxy-2-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17472353
5-[[2-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906746
3-methyl-5-[[4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2905272
(5E)-5-[[2-[3-(2,3-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2226633
5-[[4-[3-(3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3997437
(5Z)-3-methyl-5-[[3-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6184090
5-[[3-bromo-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2904477
(5Z)-5-[[2-[3-[4-[(2R)-butan-2-yl]phenoxy]propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 51663720
5-[[3-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891108
5-[[2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2895187

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[2-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3646051) is 5-[[2-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[2-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[2-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cccc(C=C2SC(=S)N(C)C2=O)c1OCCCOc1cc(C)cc(C)c1.
What is the InChIKey of 5-[[2-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HXEJFEKHNRZUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S2/c1-15-11-16(2)13-18(12-15)27-9-6-10-28-21-17(7-5-8-19(21)26-4)14-20-22(25)24(3)23(29)30-20/h5,7-8,11-14H,6,9-10H2,1-4H3.
What are the key properties of 5-[[2-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[2-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 443.59 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3646051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).