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Chemical ID: 4307028
Chemical ID:
4307028
Name [?]:
3-(4-chlorophenyl)-5-[(2-methoxyphenyl)methylene]thiazolidine-2,4-dione
SMILES [?]:
COc1ccccc1C=C2C(=O)N(C(=O)S2)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C17H12ClNO3S/c1-22-14-5-3-2-4-11(14)10-15-16(20)19(17(21)23-15)13-8-6-12(18)7-9-13/h2-10H,1H3
InChi Info:
AuxInfo=1/0/N:1,6,5,7,4,19,21,18,22,9,8,20,17,3,10,11,14,23,13,12,15,2,16/E:(6,7)(8,9)/rA:23nCOCCCCCCCCCONCOSCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;d11;s11;s13;d14;s10s14;s13;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12ClNO3S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.78701 |
Area: | 524.671 |
Solvation: | -3.32976 |
Coulombic: | -36.8618 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 345.801 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.68 |
LogP (Chemaxon): | 4.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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