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Chemical ID: 4634031
Chemical ID:
4634031
Name [?]:
2-[2-[[2-(4-ethylphenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILES [?]:
CCc1ccc(cc1)N=C2NC(=O)C(=Cc3ccccc3OCC(=O)O)S2
InChi [?]:
InChI=1/C20H18N2O4S/c1-2-13-7-9-15(10-8-13)21-20-22-19(25)17(27-20)11-14-5-3-4-6-16(14)26-12-18(23)24/h3-11H,2,12H2,1H3,(H,23,24)(H,21,22,25)
InChi Info:
AuxInfo=1/1/N:1,2,18,19,17,20,4,8,5,7,15,23,3,16,6,21,14,24,12,10,9,11,25,26,13,22,27/E:(7,8)(9,10)(23,24)/rA:27nCCCCCCCCNCNCOCCCCCCCCOCCOOS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s21;s22;s23;d24;s24;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2O4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7826 |
Area: | 605.296 |
Solvation: | -4.34979 |
Coulombic: | -63.8009 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 382.434 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.29 |
LogP (Chemaxon): | 2.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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