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Chemical ID: 6492166
Chemical ID:
6492166
Name [?]:
5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylene]-3-phenyl-2-phenylimino-thiazolidin-4-one
SMILES [?]:
c1ccc(cc1)N=C2N(C(=O)C(=Cc3cn(c4c3cccc4)Cc5ccc(cc5)Cl)S2)c6ccccc6
InChi [?]:
InChI=1/C31H22ClN3OS/c32-24-17-15-22(16-18-24)20-34-21-23(27-13-7-8-14-28(27)34)19-29-30(36)35(26-11-5-2-6-12-26)31(37-29)33-25-9-3-1-4-10-25/h1-19,21H,20H2
InChi Info:
AuxInfo=1/0/N:1,35,2,6,34,36,20,21,3,5,33,37,19,22,25,29,26,28,13,23,15,24,14,27,4,32,18,17,12,10,8,30,7,16,9,11,31/E:(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)/rA:37nCCCCCCNCNCOCCCCNCCCCCCCCCCCCCClSCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s10;w12;s13;d14;s15;s16;s14s17;d18;s19;d20;d17s21;s16;s23;s24;d25;s26;d27;d24s28;s27;s8s12;s9;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H22ClN3OS |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.5881 |
Area: | 704.327 |
Solvation: | -3.0201 |
Coulombic: | -34.4734 |
Bond Count [?]
All: | 42 |
Single: | 26 |
Double: | 16 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 520.045 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 7.51 |
LogP (Chemaxon): | 9.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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