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Chemical ID: 6752866
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
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Experimental Annotations
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Descriptor Annotations
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