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Chemical ID: 6284008
Chemical ID:
6284008
Name [?]:
N,N'-bis(3-ethyl-6-methyl-benzothiazol-2-ylidene)pyridine-2,6-dicarboxamide
SMILES [?]:
CCn1c2ccc(cc2sc1=NC(=O)c3cccc(n3)C(=O)N=c4n(c5ccc(cc5s4)C)CC)C
InChi [?]:
InChI=1/C27H25N5O2S2/c1-5-31-20-12-10-16(3)14-22(20)35-26(31)29-24(33)18-8-7-9-19(28-18)25(34)30-27-32(6-2)21-13-11-17(4)15-23(21)36-27/h7-15H,5-6H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,35,36,33,2,34,17,16,18,6,28,5,27,8,30,7,29,15,19,4,26,9,31,13,21,11,24,20,12,23,3,25,14,22,10,32/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(29,30)(31,32)(33,34)(35,36)/rA:36nCCNCCCCCCSCNCOCCCCCNCONCNCCCCCCSCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s3s10;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s19;d21;s21;w23;s24;s25;s26;d27;s28;d29;d26s30;s24s31;s29;s25;s34;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H25N5O2S2 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.1582 |
Area: | 721.201 |
Solvation: | -2.87187 |
Coulombic: | -56.6285 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 515.652 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.32 |
LogP (Chemaxon): | 8.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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