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Chemical ID: 6745571
Chemical ID:
6745571
Name [?]:
[2-[(5,5-dimethyl-7-oxo-4,6-dihydrobenzothiazol-2-yl)carbamoyl]phenyl]-(p-tolylsulfonyl)azanide
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)[N-]c2ccccc2C(=O)Nc3nc4c(s3)C(=O)CC(C4)(C)C
InChi [?]:
InChI=1/C23H23N3O4S2/c1-14-8-10-15(11-9-14)32(29,30)26-17-7-5-4-6-16(17)21(28)25-22-24-18-12-23(2,3)13-19(27)20(18)31-22/h4-11H,12-13H2,1-3H3,(H2,24,25,26,27,28)/p-1
InChi Info:
AuxInfo=1/6/N:1,31,32,15,14,16,13,3,7,4,6,30,28,2,5,17,12,23,26,24,18,21,29,22,20,11,27,19,9,10,25,8/E:(2,3)(8,9)(10,11)(29,30)/CRV:32.6/rA:32nCCCCCCCSOON-CCCCCCCONCNCCSCOCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;d13;s14;d15;d12s16;s17;d18;s18;s20;d21;s22;d23;s21s24;s24;d26;s26;s28;s23s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22N3O4S2- |
All Atoms: | 54 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -21.1779 |
Area: | 675.67 |
Solvation: | -38.0696 |
Coulombic: | -6.59446 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 468.571 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.44 |
LogP (Chemaxon): | 3.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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