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Chemical ID: 6164566
Chemical ID:
6164566
Name [?]:
2-[2-methoxy-4-[(4-oxo-2-phenylimino-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
SMILES [?]:
COc1cc(ccc1OCC(=O)O)C=C2C(=O)NC(=Nc3ccccc3)S2
InChi [?]:
InChI=1/C19H16N2O5S/c1-25-15-9-12(7-8-14(15)26-11-17(22)23)10-16-18(24)21-19(27-16)20-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,22,23)(H,20,21,24)
InChi Info:
AuxInfo=1/1/N:1,24,23,25,22,26,6,7,4,14,10,5,21,8,3,15,11,16,19,20,18,12,13,17,2,9,27/E:(3,4)(5,6)(22,23)/rA:27nCOCCCCCCOCCOOCCCONCNCCCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s11;s5;w14;s15;d16;s16;s18;w19;s20;s21;d22;s23;d24;d21s25;s15s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N2O5S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.15791 |
Area: | 598.42 |
Solvation: | -6.80259 |
Coulombic: | -69.1912 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 384.407 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.04 |
LogP (Chemaxon): | 2.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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