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Chemical ID: 5801590
Chemical ID:
5801590
Name [?]:
5-[(4-hydroxy-3-iodo-5-methoxy-phenyl)methylene]-2-(m-tolylimino)thiazolidin-4-one
SMILES [?]:
Cc1cccc(c1)N=C2NC(=O)C(=Cc3cc(c(c(c3)I)O)OC)S2
InChi [?]:
InChI=1/C18H15IN2O3S/c1-10-4-3-5-12(6-10)20-18-21-17(23)15(25-18)9-11-7-13(19)16(22)14(8-11)24-2/h3-9,22H,1-2H3,(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:1,24,4,3,5,7,20,16,14,2,15,6,19,17,13,18,11,9,21,8,10,22,12,23,25/rA:25nCCCCCCCNCNCOCCCCCCCCIOOCS/rB:s1;s2;d3;s4;d5;d2s6;s6;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s19;s18;s17;s23;s9s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15IN2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1854 |
Area: | 580.003 |
Solvation: | -4.31466 |
Coulombic: | -52.0007 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 466.294 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.11 |
LogP (Chemaxon): | 5.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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