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Chemical ID: 7217686
Chemical ID:
7217686
Name [?]:
[3-[[3-(4-chlorophenyl)-2,4-dioxo-thiazolidin-5-ylidene]methyl]phenyl] acetate
SMILES [?]:
CC(=O)Oc1cccc(c1)C=C2C(=O)N(C(=O)S2)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C18H12ClNO4S/c1-11(21)24-15-4-2-3-12(9-15)10-16-17(22)20(18(23)25-16)14-7-5-13(19)6-8-14/h2-10H,1H3
InChi Info:
AuxInfo=1/0/N:1,7,8,6,21,23,20,24,10,11,2,9,22,19,5,12,13,16,25,15,3,14,17,4,18/E:(5,6)(7,8)/rA:25nCCOOCCCCCCCCCONCOSCCCCCCCl/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s9;w11;s12;d13;s13;s15;d16;s12s16;s15;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12ClNO4S |
All Atoms: | 37 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2634 |
Area: | 559.29 |
Solvation: | -3.71886 |
Coulombic: | -45.7389 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 373.811 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.55 |
LogP (Chemaxon): | 3.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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