ChemDB: Chemical Search
Download
Chemical ID: 7209938
Chemical ID:
7209938
Name [?]:
4-[5-[[4-(cyanomethoxy)-3-methoxy-phenyl]methylene]-4-oxo-thiazolidin-2-ylidene]aminobenzoate
SMILES [?]:
COc1cc(ccc1OCC#N)C=C2C(=O)NC(=Nc3ccc(cc3)C(=O)[O-])S2
InChi [?]:
InChI=1/C20H15N3O5S/c1-27-16-10-12(2-7-15(16)28-9-8-21)11-17-18(24)23-20(29-17)22-14-5-3-13(4-6-14)19(25)26/h2-7,10-11H,9H2,1H3,(H,25,26)(H,22,23,24)/p-1
InChi Info:
AuxInfo=1/1/N:1,6,22,24,21,25,7,11,10,4,13,5,23,20,8,3,14,15,26,18,12,19,17,16,27,28,2,9,29/E:(3,4)(5,6)(25,26)/rA:29nCOCCCCCCOCCNCCCONCNCCCCCCCOO-S/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;t11;s5;w13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;s14s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H14N3O5S- |
All Atoms: | 43 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -30.556 |
Area: | 633.283 |
Solvation: | -46.3881 |
Coulombic: | -47.0984 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 408.408 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 1.28 |
LogP (Chemaxon): | 3.1 |
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 |
---|