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Chemical ID: 6463959
Chemical ID:
6463959
Name [?]:
5-[(4-benzyloxy-3-methoxy-phenyl)methylene]-2-(4-fluorophenyl)imino-thiazolidin-4-one
SMILES [?]:
COc1cc(ccc1OCc2ccccc2)C=C3C(=O)NC(=Nc4ccc(cc4)F)S3
InChi [?]:
InChI=1/C24H19FN2O3S/c1-29-21-13-17(7-12-20(21)30-15-16-5-3-2-4-6-16)14-22-23(28)27-24(31-22)26-19-10-8-18(25)9-11-19/h2-14H,15H2,1H3,(H,26,27,28)
InChi Info:
AuxInfo=1/1/N:1,14,13,15,12,16,6,26,28,25,29,7,4,17,10,11,5,27,24,8,3,18,19,22,30,23,21,20,2,9,31/E:(3,4)(5,6)(8,9)(10,11)/rA:31nCOCCCCCCOCCCCCCCCCCONCNCCCCCCFS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s5;w17;s18;d19;s19;s21;w22;s23;s24;d25;s26;d27;d24s28;s27;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19FN2O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.85715 |
Area: | 661.405 |
Solvation: | -6.67799 |
Coulombic: | -47.6277 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 434.484 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.52 |
LogP (Chemaxon): | 5.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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