Chemical ID: 7140298

CCN(CC)c1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(cc3)OCc4ccccc4Cl)S2
Chemical ID:
7140298
Name [?]:
5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylene]-2-(4-diethylaminophenyl)imino-thiazolidin-4-one
SMILES [?]:
CCN(CC)c1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(cc3)OCc4ccccc4Cl)S2
InChi [?]:
InChI=1/C27H26ClN3O2S/c1-3-31(4-2)22-13-11-21(12-14-22)29-27-30-26(32)25(34-27)17-19-9-15-23(16-10-19)33-18-20-7-5-6-8-24(20)28/h5-17H,3-4,18H2,1-2H3,(H,29,30,32)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,29,30,28,31,20,24,8,10,7,11,21,23,18,26,19,27,9,6,22,32,17,15,13,33,12,14,3,16,25,34/E:(1,2)(3,4)(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;s32;s13s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H26ClN3O2S
All Atoms:60
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:15.2242
Area:745.237
Solvation:-3.4067
Coulombic:-45.3735
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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