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Chemical ID: 5817998
Chemical ID:
5817998
Name [?]:
5-[(4-chlorophenyl)methylene]-3-phenethyl-2-phenylimino-thiazolidin-4-one
SMILES [?]:
c1ccc(cc1)CCN2C(=O)C(=Cc3ccc(cc3)Cl)SC2=Nc4ccccc4
InChi [?]:
InChI=1/C24H19ClN2OS/c25-20-13-11-19(12-14-20)17-22-23(28)27(16-15-18-7-3-1-4-8-18)24(29-22)26-21-9-5-2-6-10-21/h1-14,17H,15-16H2
InChi Info:
AuxInfo=1/0/N:1,27,2,6,26,28,3,5,25,29,15,19,16,18,7,8,13,4,14,17,24,12,10,22,20,23,9,11,21/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:29nCCCCCCCCNCOCCCCCCCCClSCNCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s17;s12;s9s21;w22;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19ClN2OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9468 |
Area: | 603.322 |
Solvation: | -2.13629 |
Coulombic: | -29.025 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 418.939 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.72 |
LogP (Chemaxon): | 7.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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