Chemical ID: 4453986

CCOc1cc(ccc1OCC(=O)O)C=C2C(=O)N(C(=S)S2)CC=C
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

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