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Chemical ID: 7140617
Chemical ID:
7140617
Name [?]:
5-[[5-(4-bromophenyl)-2-furyl]methylene]-2-(4-diethylaminophenyl)imino-thiazolidin-4-one
SMILES [?]:
CCN(CC)c1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(o3)c4ccc(cc4)Br)S2
InChi [?]:
InChI=1/C24H22BrN3O2S/c1-3-28(4-2)19-11-9-18(10-12-19)26-24-27-23(29)22(31-24)15-20-13-14-21(30-20)16-5-7-17(25)8-6-16/h5-15H,3-4H2,1-2H3,(H,26,27,29)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,25,29,26,28,8,10,7,11,20,21,18,24,27,9,6,19,22,17,15,13,30,12,14,3,16,23,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:31nCCNCCCCCCCCNCNCOCCCCCCOCCCCCCBrS/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;d15;s15;w17;s18;d19;s20;d21;s19s22;s22;s24;d25;s26;d27;d24s28;s27;s13s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22BrN3O2S |
All Atoms: | 53 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.2744 |
Area: | 678.054 |
Solvation: | -3.67699 |
Coulombic: | -41.4903 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 496.421 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.6 |
LogP (Chemaxon): | 6.49 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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