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Chemical ID: 5640043
Chemical ID:
5640043
Name [?]:
5-[(3-hydroxy-4-methoxy-phenyl)methylene]-2-phenylimino-thiazolidin-4-one
SMILES [?]:
COc1ccc(cc1O)C=C2C(=O)NC(=Nc3ccccc3)S2
InChi [?]:
InChI=1/C17H14N2O3S/c1-22-14-8-7-11(9-13(14)20)10-15-16(21)19-17(23-15)18-12-5-3-2-4-6-12/h2-10,20H,1H3,(H,18,19,21)
InChi Info:
AuxInfo=1/1/N:1,20,19,21,18,22,5,4,7,10,6,17,8,3,11,12,15,16,14,9,13,2,23/E:(3,4)(5,6)/rA:23nCOCCCCCCOCCCONCNCCCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;w10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s11s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14N2O3S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.68227 |
Area: | 519.489 |
Solvation: | -4.30496 |
Coulombic: | -52.4454 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 326.371 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.6 |
LogP (Chemaxon): | 3.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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