ChemDB: Chemical Search
Download
Chemical ID: 5556939
Chemical ID:
5556939
Name [?]:
2-chloro-4-[5-[[2-(4-ethoxyphenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]-2-furyl]-benzoic acid
SMILES [?]:
CCOc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(o3)c4ccc(c(c4)Cl)C(=O)O)S2
InChi [?]:
InChI=1/C23H17ClN2O5S/c1-2-30-15-6-4-14(5-7-15)25-23-26-21(27)20(32-23)12-16-8-10-19(31-16)13-3-9-17(22(28)29)18(24)11-13/h3-12H,2H2,1H3,(H,28,29)(H,25,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,23,6,8,5,9,18,24,19,27,16,22,7,4,17,25,26,20,15,13,29,11,28,10,12,14,30,31,3,21,32/E:(4,5)(6,7)(28,29)/rA:32nCCOCCCCCCNCNCOCCCCCCOCCCCCCClCOOS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;s12;d13;s13;w15;s16;d17;s18;d19;s17s20;s20;s22;d23;s24;d25;d22s26;s26;s25;d29;s29;s11s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H17ClN2O5S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5328 |
Area: | 684.745 |
Solvation: | -5.58588 |
Coulombic: | -68.5022 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 468.91 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.32 |
LogP (Chemaxon): | 3.4 |
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 |
---|