Chemical ID: 6465033

CCC(C)N1C(=O)C(=Cc2cc(c(cc2Br)OCC)OC)SC1=O
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

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