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Chemical ID: 4307887
Chemical ID:
4307887
Name [?]:
5-[(3-bromophenyl)methylene]-3-(4-methoxyphenyl)-thiazolidine-2,4-dione
SMILES [?]:
COc1ccc(cc1)N2C(=O)C(=Cc3cccc(c3)Br)SC2=O
InChi [?]:
InChI=1/C17H12BrNO3S/c1-22-14-7-5-13(6-8-14)19-16(20)15(23-17(19)21)10-11-3-2-4-12(18)9-11/h2-10H,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,17,5,7,4,8,19,13,14,18,6,3,12,10,22,20,9,11,23,2,21/E:(5,6)(7,8)/rA:23nCOCCCCCCNCOCCCCCCCCBrSCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s12;s9s21;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12BrNO3S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.44751 |
Area: | 522.198 |
Solvation: | -3.60744 |
Coulombic: | -35.9203 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 390.252 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.86 |
LogP (Chemaxon): | 4.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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