Chemical ID: 6284008

CCn1c2ccc(cc2sc1=NC(=O)c3cccc(n3)C(=O)N=c4n(c5ccc(cc5s4)C)CC)C
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

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Descriptor Annotations

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