Chemical ID: 6416619

c1ccc(cc1)N=C2N(C(=O)C(=Cc3cn(c4c3cccc4)CC(=O)O)S2)c5ccccc5
Chemical ID:
6416619
Name [?]:
2-[3-[(4-oxo-3-phenyl-2-phenylimino-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid
SMILES [?]:
c1ccc(cc1)N=C2N(C(=O)C(=Cc3cn(c4c3cccc4)CC(=O)O)S2)c5ccccc5
InChi [?]:
InChI=1/C26H19N3O3S/c30-24(31)17-28-16-18(21-13-7-8-14-22(21)28)15-23-25(32)29(20-11-5-2-6-12-20)26(33-23)27-19-9-3-1-4-10-19/h1-16H,17H2,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,31,2,6,30,32,20,21,3,5,29,33,19,22,13,15,23,14,4,28,18,17,12,24,10,8,7,16,9,25,26,11,27/E:(3,4)(5,6)(9,10)(11,12)(30,31)/rA:33nCCCCCCNCNCOCCCCNCCCCCCCCOOSCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s10;w12;s13;d14;s15;s16;s14s17;d18;s19;d20;d17s21;s16;s23;d24;s24;s8s12;s9;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H19N3O3S
All Atoms:33
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:11.532
Area:619.313
Solvation:-3.95082
Coulombic:-58.6588
Bond Count [?]
All:37
Single:23
Double:14
Rotors:5
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:453.513
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.56
LogP (Chemaxon):6.47

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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