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Chemical ID: 7420211
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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