Chemical ID: 6276722

CC(=O)Nc1ccc2c(c1)sc(=NC(=O)c3nc4ccccc4s3)n2CC#C
Chemical ID:
6276722
Name [?]:
N-(6-acetamido-3-prop-2-ynyl-benzothiazol-2-ylidene)benzothiazole-2-carboxamide
SMILES [?]:
CC(=O)Nc1ccc2c(c1)sc(=NC(=O)c3nc4ccccc4s3)n2CC#C
InChi [?]:
InChI=1/C20H14N4O2S2/c1-3-10-24-15-9-8-13(21-12(2)25)11-17(15)28-20(24)23-18(26)19-22-14-6-4-5-7-16(14)27-19/h1,4-9,11H,10H2,2H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:28,1,27,20,21,19,22,6,7,26,10,2,5,18,8,23,9,14,16,12,4,17,13,25,3,15,24,11/rA:28nCCONCCCCCCSCNCOCNCCCCCCSNCCC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;d14;s14;d16;s17;s18;d19;s20;d21;d18s22;s16s23;s8s12;s25;s26;t27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H14N4O2S2
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.1348
Area:625.452
Solvation:-3.5015
Coulombic:-52.6755
Bond Count [?]
All:31
Single:20
Double:10
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:406.483
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.87
LogP (Chemaxon):4.86

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Descriptor Annotations

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