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Chemical ID: 6465033
Chemical ID:
6465033
Name [?]:
5-[(2-bromo-4-ethoxy-5-methoxy-phenyl)methylene]-3-sec-butyl-thiazolidine-2,4-dione
SMILES [?]:
CCC(C)N1C(=O)C(=Cc2cc(c(cc2Br)OCC)OC)SC1=O
InChi [?]:
InChI=1/C17H20BrNO4S/c1-5-10(3)19-16(20)15(24-17(19)21)8-11-7-13(22-4)14(23-6-2)9-12(11)18/h7-10H,5-6H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,19,4,21,2,18,11,9,14,3,10,15,12,13,8,6,23,16,5,7,24,20,17,22/rA:24cCCCCNCOCCCCCCCCBrOCCOCSCO/rB:s1;s2;s3;s3;s5;d6;s6;w8;s9;s10;d11;s12;d13;d10s14;s15;s13;s17;s18;s12;s20;s8;s5s22;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20BrNO4S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.7702 |
Area: | 551.422 |
Solvation: | -5.01534 |
Coulombic: | -42.4839 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 414.315 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.6 |
LogP (Chemaxon): | 3.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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