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Chemical ID: 6244029
Chemical ID:
6244029
Name [?]:
N-(7-chloro-4-methyl-benzothiazol-2-yl)-2,5-dioxabicyclo[4.4.0]deca-7,9,11-triene-8-carboxamide
SMILES [?]:
Cc1ccc(c2c1nc(s2)NC(=O)c3ccc4c(c3)OCCO4)Cl
InChi [?]:
InChI=1/C17H13ClN2O3S/c1-9-2-4-11(18)15-14(9)19-17(24-15)20-16(21)10-3-5-12-13(8-10)23-7-6-22-12/h2-5,8H,6-7H2,1H3,(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,3,15,4,16,22,21,19,2,14,5,17,18,7,6,12,9,24,8,11,13,23,20,10/rA:24nCCCCCCCNCSNCOCCCCCCOCCOCl/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s6s9;s9;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;s20;s21;s17s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13ClN2O3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.62938 |
Area: | 534.833 |
Solvation: | -3.74144 |
Coulombic: | -44.0821 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 360.815 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.37 |
LogP (Chemaxon): | 4.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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