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Chemical ID: 4376963
Chemical ID:
4376963
Name [?]:
methyl 2-[4-[[3-(3-chlorophenyl)-2,4-dioxo-thiazolidin-5-ylidene]methyl]-2-ethoxy-phenoxy]acetate
SMILES [?]:
CCOc1cc(ccc1OCC(=O)OC)C=C2C(=O)N(C(=O)S2)c3cccc(c3)Cl
InChi [?]:
InChI=1/C21H18ClNO6S/c1-3-28-17-9-13(7-8-16(17)29-12-19(24)27-2)10-18-20(25)23(21(26)30-18)15-6-4-5-14(22)11-15/h4-11H,3,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,2,26,27,25,7,8,5,16,29,11,6,28,24,9,4,17,12,18,21,30,20,13,19,22,14,3,10,23/rA:30nCCOCCCCCCOCCOOCCCCONCOSCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s12;s14;s6;w16;s17;d18;s18;s20;d21;s17s21;s20;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18ClNO6S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.60385 |
Area: | 675.632 |
Solvation: | -7.28696 |
Coulombic: | -61.0022 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 447.889 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.45 |
LogP (Chemaxon): | 3.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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