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Chemical ID: 7148215
Chemical ID:
7148215
Name [?]:
3-[5-[(2-benzyloxyphenyl)methylene]-3-ethyl-4-oxo-thiazolidin-2-ylidene]aminobenzoic acid
SMILES [?]:
CCN1C(=O)C(=Cc2ccccc2OCc3ccccc3)SC1=Nc4cccc(c4)C(=O)O
InChi [?]:
InChI=1/C26H22N2O4S/c1-2-28-24(29)23(33-26(28)27-21-13-8-12-20(15-21)25(30)31)16-19-11-6-7-14-22(19)32-17-18-9-4-3-5-10-18/h3-16H,2,17H2,1H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,2,19,18,20,10,11,27,17,21,9,28,26,12,30,7,15,16,8,29,25,13,6,4,31,23,24,3,5,32,33,14,22/E:(4,5)(9,10)(30,31)/rA:33nCCNCOCCCCCCCCOCCCCCCCSCNCCCCCCCOO/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s13;s14;s15;s16;d17;s18;d19;d16s20;s6;s3s22;w23;s24;s25;d26;s27;d28;d25s29;s29;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H22N2O4S |
All Atoms: | 55 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8782 |
Area: | 683.255 |
Solvation: | -4.20317 |
Coulombic: | -62.2196 |
Bond Count [?]
All: | 36 |
Single: | 23 |
Double: | 13 |
Rotors: | 7 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 458.53 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.9 |
LogP (Chemaxon): | 5.76 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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