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Chemical ID: 5803012
Chemical ID:
5803012
Name [?]:
5-[[4-[(2-fluorophenyl)methoxy]-3-methoxy-phenyl]methylene]-3-phenyl-2-phenylimino-thiazolidin-4-one
SMILES [?]:
COc1cc(ccc1OCc2ccccc2F)C=C3C(=O)N(C(=Nc4ccccc4)S3)c5ccccc5
InChi [?]:
InChI=1/C30H23FN2O3S/c1-35-27-18-21(16-17-26(27)36-20-22-10-8-9-15-25(22)31)19-28-29(34)33(24-13-6-3-7-14-24)30(37-28)32-23-11-4-2-5-12-23/h2-19H,20H2,1H3
InChi Info:
AuxInfo=1/0/N:1,28,35,27,29,34,36,13,14,12,26,30,33,37,15,6,7,4,18,10,5,11,25,32,16,8,3,19,20,23,17,24,22,21,2,9,31/E:(4,5)(6,7)(11,12)(13,14)/rA:37nCOCCCCCCOCCCCCCCFCCCONCNCCCCCCSCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;s5;w18;s19;d20;s20;s22;w23;s24;s25;d26;s27;d28;d25s29;s19s23;s22;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H23FN2O3S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6407 |
Area: | 697.986 |
Solvation: | -5.80896 |
Coulombic: | -46.2538 |
Bond Count [?]
All: | 41 |
Single: | 26 |
Double: | 15 |
Rotors: | 7 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 510.58 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 6.23 |
LogP (Chemaxon): | 7.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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