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Chemical ID: 4109790
Chemical ID:
4109790
Name [?]:
5-[(3-ethoxy-5-iodo-4-methoxy-phenyl)methylene]-2-(4-methoxyphenyl)imino-thiazolidin-4-one
SMILES [?]:
CCOc1cc(cc(c1OC)I)C=C2C(=O)NC(=Nc3ccc(cc3)OC)S2
InChi [?]:
InChI=1/C20H19IN2O4S/c1-4-27-16-10-12(9-15(21)18(16)26-3)11-17-19(24)23-20(28-17)22-13-5-7-14(25-2)8-6-13/h5-11H,4H2,1-3H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,27,11,2,21,25,22,24,7,5,13,6,20,23,8,4,14,9,15,18,12,19,17,16,26,10,3,28/E:(5,6)(7,8)/rA:28nCCOCCCCCCOCICCCONCNCCCCCCOCS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s8;s6;w13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s23;s26;s14s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19IN2O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.97297 |
Area: | 641.543 |
Solvation: | -6.0656 |
Coulombic: | -49.7622 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 510.346 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.06 |
LogP (Chemaxon): | 4.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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