ChemDB: Chemical Search
Download
Chemical ID: 6168603
Chemical ID:
6168603
Name [?]:
methyl 4-[[4-oxo-3-propyl-2-(p-tolylimino)thiazolidin-5-ylidene]methyl]benzoate
SMILES [?]:
CCCN1C(=O)C(=Cc2ccc(cc2)C(=O)OC)SC1=Nc3ccc(cc3)C
InChi [?]:
InChI=1/C22H22N2O3S/c1-4-13-24-20(25)19(14-16-7-9-17(10-8-16)21(26)27-3)28-22(24)23-18-11-5-15(2)6-12-18/h5-12,14H,4,13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,18,2,24,26,10,14,11,13,23,27,3,8,25,9,12,22,7,5,15,20,21,4,6,16,17,19/E:(5,6)(7,8)(9,10)(11,12)/rA:28nCCCNCOCCCCCCCCCOOCSCNCCCCCCC/rB:s1;s2;s3;s4;d5;s5;w7;s8;s9;d10;s11;d12;d9s13;s12;d15;s15;s17;s7;s4s19;w20;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N2O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2962 |
Area: | 601.271 |
Solvation: | -2.73554 |
Coulombic: | -46.1922 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 394.488 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.39 |
LogP (Chemaxon): | 5.42 |
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 |
---|