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Chemical ID: 7412912
Chemical ID:
7412912
Name [?]:
4-[5-[(6-methoxy-1H-indol-3-yl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]butanoic acid
SMILES [?]:
COc1ccc2c(c1)[nH]cc2C=C3C(=O)N(C(=S)S3)CCCC(=O)O
InChi [?]:
InChI=1/C17H16N2O4S2/c1-23-11-4-5-12-10(9-18-13(12)8-11)7-14-16(22)19(17(24)25-14)6-2-3-15(20)21/h4-5,7-9,18H,2-3,6H2,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,21,22,4,5,20,12,8,10,11,3,6,7,13,23,14,17,9,16,24,25,15,2,18,19/E:(20,21)/rA:25nCOCCCCCCNCCCCCONCSSCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6d10;s11;w12;s13;d14;s14;s16;d17;s13s17;s16;s20;s21;s22;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N2O4S2 |
All Atoms: | 41 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.276 |
Area: | 583.57 |
Solvation: | -4.31329 |
Coulombic: | -61.7221 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 376.452 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.71 |
LogP (Chemaxon): | 2.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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