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Chemical ID: 7218776
Chemical ID:
7218776
Name [?]:
8-(3,5-dimethylbenzoyl)amino-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-oxo-2-thia-6-azabicyclo[4.2.0]oct-4-ene-5-carboxylate
SMILES [?]:
Cc1cc(cc(c1)C(=O)NC2C3N(C2=O)C(=C(CS3)CSc4nnc(s4)C)C(=O)[O-])C
InChi [?]:
InChI=1/C20H20N4O4S3/c1-9-4-10(2)6-12(5-9)16(25)21-14-17(26)24-15(19(27)28)13(7-29-18(14)24)8-30-20-23-22-11(3)31-20/h4-6,14,18H,7-8H2,1-3H3,(H,21,25)(H,27,28)/p-1
InChi Info:
AuxInfo=1/1/N:1,31,27,3,7,5,18,20,2,4,25,6,17,11,16,8,14,12,28,22,10,24,23,13,9,15,29,30,19,21,26/E:(1,2)(5,6)(9,10)(27,28)/rA:31cCCCCCCCCONCCNCOCCCSCSCNNCSCCOO-C/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;s12;s11s13;d14;s13;d16;s17;s12s18;s17;s20;s21;d22;s23;d24;s22s25;s25;s16;d28;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19N4O4S3- |
All Atoms: | 50 |
Heavy Atoms: | 31 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -29.2981 |
Area: | 693.885 |
Solvation: | -46.6453 |
Coulombic: | -43.5483 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 475.587 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.72 |
LogP (Chemaxon): | 1.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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