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Chemical ID: 5799911
Chemical ID:
5799911
Name [?]:
5-[(4-hydroxy-3-iodo-5-methoxy-phenyl)methylene]-2-phenylimino-thiazolidin-4-one
SMILES [?]:
COc1cc(cc(c1O)I)C=C2C(=O)NC(=Nc3ccccc3)S2
InChi [?]:
InChI=1/C17H13IN2O3S/c1-23-13-8-10(7-12(18)15(13)21)9-14-16(22)20-17(24-14)19-11-5-3-2-4-6-11/h2-9,21H,1H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,21,20,22,19,23,6,4,11,5,18,7,3,12,8,13,16,10,17,15,9,14,2,24/E:(3,4)(5,6)/rA:24nCOCCCCCCOICCCONCNCCCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;s5;w11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13IN2O3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.48987 |
Area: | 556.832 |
Solvation: | -4.43092 |
Coulombic: | -52.1023 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 452.267 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.67 |
LogP (Chemaxon): | 4.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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