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Chemical ID: 4340881
Chemical ID:
4340881
Name [?]:
2-[5-(1H-indol-3-ylmethylene)-4-oxo-2-thioxo-thiazolidin-3-yl]-3-phenyl-propanoic acid
SMILES [?]:
c1ccc(cc1)CC(C(=O)O)N2C(=O)C(=Cc3c[nH]c4c3cccc4)SC2=S
InChi [?]:
InChI=1/C21H16N2O3S2/c24-19-18(11-14-12-22-16-9-5-4-8-15(14)16)28-21(27)23(19)17(20(25)26)10-13-6-2-1-3-7-13/h1-9,11-12,17,22H,10H2,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,2,6,23,24,3,5,22,25,7,16,18,4,17,21,20,8,15,13,9,27,19,12,14,10,11,28,26/E:(2,3)(6,7)(25,26)/rA:28cCCCCCCCCCOONCOCCCCNCCCCCCSCS/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s8;s12;d13;s13;w15;s16;d17;s18;s19;s17s20;d21;s22;d23;d20s24;s15;s12s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16N2O3S2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3341 |
Area: | 578.729 |
Solvation: | -3.13409 |
Coulombic: | -58.4582 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 408.495 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.25 |
LogP (Chemaxon): | 4.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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