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Chemical ID: 6216789
Chemical ID:
6216789
Name [?]:
N-(5,5-dimethyl-7-oxo-4,6-dihydrobenzothiazol-2-yl)-4-phenoxy-benzamide
SMILES [?]:
CC1(Cc2c(sc(n2)NC(=O)c3ccc(cc3)Oc4ccccc4)C(=O)C1)C
InChi [?]:
InChI=1/C22H20N2O3S/c1-22(2)12-17-19(18(25)13-22)28-21(23-17)24-20(26)14-8-10-16(11-9-14)27-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:1,28,22,21,23,20,24,13,17,14,16,3,27,12,19,15,4,25,5,10,7,2,8,9,26,11,18,6/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:28nCCCCCSCNNCOCCCCCCOCCCCCCCOCC/rB:s1;s2;s3;d4;s5;s6;s4d7;s7;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s18;s19;d20;s21;d22;d19s23;s5;d25;s2s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20N2O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7959 |
Area: | 597.272 |
Solvation: | -4.13591 |
Coulombic: | -43.3069 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 392.472 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.95 |
LogP (Chemaxon): | 4.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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