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Chemical ID: 4453986
Chemical ID:
4453986
Name [?]:
2-[4-[(3-allyl-4-oxo-2-thioxo-thiazolidin-5-ylidene)methyl]-2-ethoxy-phenoxy]acetic acid
SMILES [?]:
CCOc1cc(ccc1OCC(=O)O)C=C2C(=O)N(C(=S)S2)CC=C
InChi [?]:
InChI=1/C17H17NO5S2/c1-3-7-18-16(21)14(25-17(18)24)9-11-5-6-12(23-10-15(19)20)13(8-11)22-4-2/h3,5-6,8-9H,1,4,7,10H2,2H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:25,1,24,2,7,8,23,5,15,11,6,9,4,16,12,17,20,19,13,14,18,3,10,21,22/E:(19,20)/rA:25nCCOCCCCCCOCCOOCCCONCSSCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s12;s6;w15;s16;d17;s17;s19;d20;s16s20;s19;s23;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17NO5S2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.64552 |
Area: | 592.475 |
Solvation: | -6.16636 |
Coulombic: | -60.9072 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 379.453 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.81 |
LogP (Chemaxon): | 2.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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