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Chemical ID: 5537838
Chemical ID:
5537838
Name [?]:
N-[2-(p-tolylmethylcarbamoylmethylsulfanyl)benzothiazol-6-yl]acetamide
SMILES [?]:
Cc1ccc(cc1)CNC(=O)CSc2nc3ccc(cc3s2)NC(=O)C
InChi [?]:
InChI=1/C19H19N3O2S2/c1-12-3-5-14(6-4-12)10-20-18(24)11-25-19-22-16-8-7-15(21-13(2)23)9-17(16)26-19/h3-9H,10-11H2,1-2H3,(H,20,24)(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,26,3,7,4,6,18,17,20,8,12,2,24,5,19,16,21,10,14,9,23,15,25,11,13,22/E:(3,4)(5,6)/rA:26nCCCCCCCCNCOCSCNCCCCCCSNCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;s12;s13;d14;s15;s16;d17;s18;d19;d16s20;s14s21;s19;s23;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19N3O2S2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9459 |
Area: | 628.966 |
Solvation: | -3.77827 |
Coulombic: | -47.0194 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 385.505 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.61 |
LogP (Chemaxon): | 3.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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