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Chemical ID: 7141099
Chemical ID:
7141099
Name [?]:
5-[(4-bromophenyl)methylene]-2-(4-diethylaminophenyl)imino-thiazolidin-4-one
SMILES [?]:
CCN(CC)c1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(cc3)Br)S2
InChi [?]:
InChI=1/C20H20BrN3OS/c1-3-24(4-2)17-11-9-16(10-12-17)22-20-23-19(25)18(26-20)13-14-5-7-15(21)8-6-14/h5-13H,3-4H2,1-2H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,20,24,21,23,8,10,7,11,18,19,22,9,6,17,15,13,25,12,14,3,16,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:26nCCNCCCCCCCCNCNCOCCCCCCCCBrS/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;d15;s15;w17;s18;s19;d20;s21;d22;d19s23;s22;s13s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20BrN3OS |
All Atoms: | 46 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8848 |
Area: | 603.274 |
Solvation: | -2.19707 |
Coulombic: | -36.1853 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 430.362 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.94 |
LogP (Chemaxon): | 6.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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