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Chemical ID: 7140778
Chemical ID:
7140778
Name [?]:
5-[(5-bromo-2-furyl)methylene]-2-(4-butylphenyl)imino-thiazolidin-4-one
SMILES [?]:
CCCCc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(o3)Br)S2
InChi [?]:
InChI=1/C18H17BrN2O2S/c1-2-3-4-12-5-7-13(8-6-12)20-18-21-17(22)15(24-18)11-14-9-10-16(19)23-14/h5-11H,2-4H2,1H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,6,10,7,9,19,20,17,5,8,18,16,21,14,12,23,11,13,15,22,24/E:(5,6)(7,8)/rA:24nCCCCCCCCCCNCNCOCCCCCCOBrS/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;d14;s14;w16;s17;d18;s19;d20;s18s21;s21;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17BrN2O2S |
All Atoms: | 41 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0468 |
Area: | 569.809 |
Solvation: | -3.19847 |
Coulombic: | -35.3684 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 405.31 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.64 |
LogP (Chemaxon): | 5.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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