ChemDB: Chemical Search
Download
Chemical ID: 7201368
Chemical ID:
7201368
Name [?]:
2-[2-[[2-(4-ethoxycarbonylphenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILES [?]:
CCOC(=O)c1ccc(cc1)N=C2NC(=O)C(=Cc3ccccc3OCC(=O)[O-])S2
InChi [?]:
InChI=1/C21H18N2O6S/c1-2-28-20(27)13-7-9-15(10-8-13)22-21-23-19(26)17(30-21)11-14-5-3-4-6-16(14)29-12-18(24)25/h3-11H,2,12H2,1H3,(H,24,25)(H,22,23,26)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,21,22,20,23,7,11,8,10,18,26,6,19,9,24,17,27,15,4,13,12,14,28,29,16,5,3,25,30/E:(7,8)(9,10)(24,25)/rA:30nCCOCOCCCCCCNCNCOCCCCCCCCOCCOO-S/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;d15;s15;w17;s18;s19;d20;s21;d22;d19s23;s24;s25;s26;d27;s27;s13s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17N2O6S- |
All Atoms: | 47 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -29.743 |
Area: | 667.479 |
Solvation: | -46.43 |
Coulombic: | -56.8042 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 425.436 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 2.27 |
LogP (Chemaxon): | 3.29 |
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 |
---|