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Chemical ID: 6469026
Chemical ID:
6469026
Name [?]:
methyl 4-[5-[(2-benzyloxyphenyl)methylene]-3-ethyl-4-oxo-thiazolidin-2-ylidene]aminobenzoate
SMILES [?]:
CCN1C(=O)C(=Cc2ccccc2OCc3ccccc3)SC1=Nc4ccc(cc4)C(=O)OC
InChi [?]:
InChI=1/C27H24N2O4S/c1-3-29-25(30)24(34-27(29)28-22-15-13-20(14-16-22)26(31)32-2)17-21-11-7-8-12-23(21)33-18-19-9-5-4-6-10-19/h4-17H,3,18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,34,2,19,18,20,10,11,17,21,9,12,27,29,26,30,7,15,16,28,8,25,13,6,4,31,23,24,3,5,32,33,14,22/E:(5,6)(9,10)(13,14)(15,16)/rA:34nCCNCOCCCCCCCCOCCCCCCCSCNCCCCCCCOOC/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;s28;d31;s31;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H24N2O4S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5786 |
Area: | 710.326 |
Solvation: | -4.17951 |
Coulombic: | -54.5562 |
Bond Count [?]
All: | 37 |
Single: | 24 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 2 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 472.557 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.22 |
LogP (Chemaxon): | 6.01 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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