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Chemical ID: 6795007
Chemical ID:
6795007
Name [?]:
N-benzothiazol-2-yl-2-(7,8-dimethyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-acetamide
SMILES [?]:
Cc1c(sc2c1c(=O)n(cn2)CC(=O)Nc3nc4ccccc4s3)C
InChi [?]:
InChI=1/C17H14N4O2S2/c1-9-10(2)24-15-14(9)16(23)21(8-18-15)7-13(22)20-17-19-11-5-3-4-6-12(11)25-17/h3-6,8H,7H2,1-2H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,25,20,21,19,22,12,10,2,3,18,23,13,6,5,7,16,11,17,15,9,14,8,4,24/rA:25nCCCSCCCONCNCCONCNCCCCCCSC/rB:s1;d2;s3;s4;s2d5;s6;d7;s7;s9;s5d10;s9;s12;d13;s13;s15;d16;s17;s18;d19;s20;d21;d18s22;s16s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14N4O2S2 |
All Atoms: | 39 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.82974 |
Area: | 556.656 |
Solvation: | -4.08665 |
Coulombic: | -47.5466 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 370.451 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 0.83 |
LogP (Chemaxon): | 3.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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