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Chemical ID: 5819307
Chemical ID:
5819307
Name [?]:
2-[4-[(3-benzyl-2,4-dioxo-thiazolidin-5-ylidene)methyl]-2-methoxy-phenoxy]acetic acid
SMILES [?]:
COc1cc(ccc1OCC(=O)O)C=C2C(=O)N(C(=O)S2)Cc3ccccc3
InChi [?]:
InChI=1/C20H17NO6S/c1-26-16-9-14(7-8-15(16)27-12-18(22)23)10-17-19(24)21(20(25)28-17)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,26,25,27,24,28,6,7,4,14,22,10,23,5,8,3,15,11,16,19,18,12,13,17,20,2,9,21/E:(3,4)(5,6)(22,23)/rA:28nCOCCCCCCOCCOOCCCONCOSCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s11;s5;w14;s15;d16;s16;s18;d19;s15s19;s18;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17NO6S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.99735 |
Area: | 604.971 |
Solvation: | -7.12693 |
Coulombic: | -69.6934 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 399.418 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.23 |
LogP (Chemaxon): | 2.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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