Chemical ID: 7420211

COc1ccc2c(c1)[nH]cc2C=C3C(=O)N(C(=S)S3)CCC(=O)O
Chemical ID:
7420211
Name [?]:
3-[5-[(6-methoxy-1H-indol-3-yl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoic acid
SMILES [?]:
COc1ccc2c(c1)[nH]cc2C=C3C(=O)N(C(=S)S3)CCC(=O)O
InChi [?]:
InChI=1/C16H14N2O4S2/c1-22-10-2-3-11-9(8-17-12(11)7-10)6-13-15(21)18(16(23)24-13)5-4-14(19)20/h2-3,6-8,17H,4-5H2,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,4,5,21,20,12,8,10,11,3,6,7,13,22,14,17,9,16,23,24,15,2,18,19/E:(19,20)/rA:24nCOCCCCCCNCCCCCONCSSCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6d10;s11;w12;s13;d14;s14;s16;d17;s13s17;s16;s20;s21;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H14N2O4S2
All Atoms:38
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:9.81673
Area:556.934
Solvation:-4.10661
Coulombic:-61.6779
Bond Count [?]
All:26
Single:18
Double:8
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:362.425
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:1.35
LogP (Chemaxon):2.68

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