Chemical ID: 6752866

CSc1nc2ccc(cc2s1)NC(=O)CSc3[nH]c4ccccc4[nH+]3
Chemical ID:
6752866
Name [?]:
2-(1,3-dihydrobenzoimidazol-2-ylsulfanyl)-N-(2-methylsulfanylbenzothiazol-6-yl)-acetamide
SMILES [?]:
CSc1nc2ccc(cc2s1)NC(=O)CSc3[nH]c4ccccc4[nH+]3
InChi [?]:
InChI=1/C17H14N4OS3/c1-23-17-21-13-7-6-10(8-14(13)25-17)18-15(22)9-24-16-19-11-4-2-3-5-12(11)20-16/h2-8H,9H2,1H3,(H,18,22)(H,19,20)/p+1
InChi Info:
AuxInfo=1/1/N:1,21,22,20,23,7,6,9,15,8,19,24,5,10,13,17,3,12,18,25,4,14,2,16,11/E:(2,3)(4,5)(11,12)(19,20)/rA:25nCSCNCCCCCCSNCOCSCNCCCCCCN+/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s3s10;s8;s12;d13;s13;s15;s16;s17;s18;s19;d20;s21;d22;d19s23;d17s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H15N4OS3+
All Atoms:40
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:-19.0514
Area:595.692
Solvation:-33.9438
Coulombic:-32.8638
Bond Count [?]
All:28
Single:19
Double:9
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:387.525
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:2.98
LogP (Chemaxon):5.56

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue