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Chemical ID: 7140330
Chemical ID:
7140330
Name [?]:
5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylene]-2-(4-diethylaminophenyl)imino-thiazolidin-4-one
SMILES [?]:
CCN(CC)c1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(cc3)OCc4ccc(cc4)Cl)S2
InChi [?]:
InChI=1/C27H26ClN3O2S/c1-3-31(4-2)23-13-11-22(12-14-23)29-27-30-26(32)25(34-27)17-19-7-15-24(16-8-19)33-18-20-5-9-21(28)10-6-20/h5-17H,3-4,18H2,1-2H3,(H,29,30,32)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,28,32,20,24,29,31,8,10,7,11,21,23,18,26,19,27,30,9,6,22,17,15,13,33,12,14,3,16,25,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:34nCCNCCCCCCCCNCNCOCCCCCCCCOCCCCCCCClS/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;s25;s26;s27;d28;s29;d30;d27s31;s30;s13s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26ClN3O2S |
All Atoms: | 60 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.1333 |
Area: | 760.939 |
Solvation: | -3.89021 |
Coulombic: | -44.7997 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 492.033 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.39 |
LogP (Chemaxon): | 7.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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