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Chemical ID: 6279753
Chemical ID:
6279753
Name [?]:
ethyl 2-[2-[4-(butyl-methyl-sulfamoyl)benzoyl]imino-6-fluoro-benzothiazol-3-yl]acetate
SMILES [?]:
CCCCN(C)S(=O)(=O)c1ccc(cc1)C(=O)N=c2n(c3ccc(cc3s2)F)CC(=O)OCC
InChi [?]:
InChI=1/C23H26FN3O5S2/c1-4-6-13-26(3)34(30,31)18-10-7-16(8-11-18)22(29)25-23-27(15-21(28)32-5-2)19-12-9-17(24)14-20(19)33-23/h7-12,14H,4-6,13,15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,34,6,2,33,3,12,14,23,11,15,22,4,25,29,13,24,10,21,26,30,16,19,28,18,5,20,31,17,8,9,32,27,7/E:(7,8)(10,11)(30,31)/CRV:34.6/rA:34cCCCCNCSOOCCCCCCCONCNCCCCCCSFCCOOCC/rB:s1;s2;s3;s4;s5;s5;d7;d7;s7;s10;d11;s12;d13;d10s14;s13;d16;s16;w18;s19;s20;s21;d22;s23;d24;d21s25;s19s26;s24;s20;s29;d30;s30;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26FN3O5S2 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9908 |
Area: | 698.859 |
Solvation: | -5.48066 |
Coulombic: | -53.0611 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 507.6 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.57 |
LogP (Chemaxon): | 5.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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