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Chemical ID: 4545019
Chemical ID:
4545019
Name [?]:
ethyl 2-[4-[(4-oxo-2-phenylimino-3-propyl-thiazolidin-5-ylidene)methyl]phenoxy]acetate
SMILES [?]:
CCCN1C(=O)C(=Cc2ccc(cc2)OCC(=O)OCC)SC1=Nc3ccccc3
InChi [?]:
InChI=1/C23H24N2O4S/c1-3-14-25-22(27)20(30-23(25)24-18-8-6-5-7-9-18)15-17-10-12-19(13-11-17)29-16-21(26)28-4-2/h5-13,15H,3-4,14,16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,2,20,28,27,29,26,30,10,14,11,13,3,8,16,9,25,12,7,17,5,23,24,4,18,6,19,15,22/E:(6,7)(8,9)(10,11)(12,13)/rA:30nCCCNCOCCCCCCCCOCCOOCCSCNCCCCCC/rB:s1;s2;s3;s4;d5;s5;w7;s8;s9;d10;s11;d12;d9s13;s12;s15;s16;d17;s17;s19;s20;s7;s4s22;w23;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24N2O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6538 |
Area: | 648.815 |
Solvation: | -4.56658 |
Coulombic: | -52.51 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 424.514 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.06 |
LogP (Chemaxon): | 5.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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