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Chemical ID: 7140182
Chemical ID:
7140182
Name [?]:
2-(3,4-dichlorophenyl)imino-5-[(3,4-dimethoxyphenyl)methylene]thiazolidin-4-one
SMILES [?]:
COc1ccc(cc1OC)C=C2C(=O)NC(=Nc3ccc(c(c3)Cl)Cl)S2
InChi [?]:
InChI=1/C18H14Cl2N2O3S/c1-24-14-6-3-10(7-15(14)25-2)8-16-17(23)22-18(26-16)21-11-4-5-12(19)13(20)9-11/h3-9H,1-2H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,10,5,19,20,4,7,11,23,6,18,21,22,3,8,12,13,16,25,24,17,15,14,2,9,26/rA:26nCOCCCCCCOCCCCONCNCCCCCCClClS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s22;s21;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14Cl2N2O3S |
All Atoms: | 40 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.45862 |
Area: | 600.879 |
Solvation: | -5.56335 |
Coulombic: | -42.8595 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 409.287 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.9 |
LogP (Chemaxon): | 4.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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