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Chemical ID: 6121706
Chemical ID:
6121706
Name [?]:
5-[(3-bromo-4-methoxy-phenyl)methylene]-2-(4-ethoxyphenyl)imino-thiazolidin-4-one
SMILES [?]:
CCOc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(c(c3)Br)OC)S2
InChi [?]:
InChI=1/C19H17BrN2O3S/c1-3-25-14-7-5-13(6-8-14)21-19-22-18(23)17(26-19)11-12-4-9-16(24-2)15(20)10-12/h4-11H,3H2,1-2H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,25,2,18,6,8,5,9,19,22,16,17,7,4,21,20,15,13,11,23,10,12,14,24,3,26/E:(5,6)(7,8)/rA:26nCCOCCCCCCNCNCOCCCCCCCCBrOCS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s21;s20;s24;s11s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17BrN2O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.41 |
Area: | 596.046 |
Solvation: | -4.49116 |
Coulombic: | -43.1552 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 433.32 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.14 |
LogP (Chemaxon): | 4.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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