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Chemical ID: 6468870
Chemical ID:
6468870
Name [?]:
5-[(5-bromo-2-furyl)methylene]-2-(4-methoxyphenyl)imino-3-propyl-thiazolidin-4-one
SMILES [?]:
CCCN1C(=O)C(=Cc2ccc(o2)Br)SC1=Nc3ccc(cc3)OC
InChi [?]:
InChI=1/C18H17BrN2O3S/c1-3-10-21-17(22)15(11-14-8-9-16(19)24-14)25-18(21)20-12-4-6-13(23-2)7-5-12/h4-9,11H,3,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,2,19,23,20,22,10,11,3,8,18,21,9,7,12,5,16,14,17,4,6,24,13,15/E:(4,5)(6,7)/rA:25nCCCNCOCCCCCCOBrSCNCCCCCCOC/rB:s1;s2;s3;s4;d5;s5;w7;s8;d9;s10;d11;s9s12;s12;s7;s4s15;w16;s17;s18;d19;s20;d21;d18s22;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17BrN2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.17864 |
Area: | 545.085 |
Solvation: | -4.44849 |
Coulombic: | -37.3152 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 421.309 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.44 |
LogP (Chemaxon): | 4.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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