ChemDB: Chemical Search
Download
Chemical ID: 4597289
Chemical ID:
4597289
Name [?]:
propyl 4-[5-[(4-methoxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]butanoate
SMILES [?]:
CCCOC(=O)CCCN1C(=O)C(=Cc2ccc(cc2)OC)SC1=S
InChi [?]:
InChI=1/C18H21NO4S2/c1-3-11-23-16(20)5-4-10-19-17(21)15(25-18(19)24)12-13-6-8-14(22-2)9-7-13/h6-9,12H,3-5,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,2,8,7,16,20,17,19,9,3,14,15,18,13,5,11,24,10,6,12,21,4,25,23/E:(6,7)(8,9)/rA:25nCCCOCOCCCNCOCCCCCCCCOCSCS/rB:s1;s2;s3;s4;d5;s5;s7;s8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s18;s21;s13;s10s23;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21NO4S2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3354 |
Area: | 617.016 |
Solvation: | -4.08999 |
Coulombic: | -44.4853 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 379.496 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.74 |
LogP (Chemaxon): | 3.37 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|