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Chemical ID: 5817771
Chemical ID:
5817771
Name [?]:
5-[(5-benzyloxy-1H-indol-3-yl)methylene]-2-imino-thiazolidin-4-one
SMILES [?]:
c1ccc(cc1)COc2ccc3c(c2)c(c[nH]3)C=C4C(=O)NC(=N)S4
InChi [?]:
InChI=1/C19H15N3O2S/c20-19-22-18(23)17(25-19)8-13-10-21-16-7-6-14(9-15(13)16)24-11-12-4-2-1-3-5-12/h1-10,21H,11H2,(H2,20,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,10,11,18,14,16,7,4,15,9,13,12,19,20,23,24,17,22,21,8,25/E:(2,3)(4,5)/rA:25nCCCCCCCOCCCCCCCCNCCCONCNS/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s13;d15;s12s16;s15;w18;s19;d20;s20;s22;w23;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15N3O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0139 |
Area: | 556.024 |
Solvation: | -3.88666 |
Coulombic: | -53.0598 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 349.407 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.54 |
LogP (Chemaxon): | 3.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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