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Chemical ID: 6270804
Chemical ID:
6270804
Name [?]:
N-[6-chloro-3-(2-methoxyethyl)benzothiazol-2-ylidene]-3,4,5-triethoxy-benzamide
SMILES [?]:
CCOc1cc(cc(c1OCC)OCC)C(=O)N=c2n(c3ccc(cc3s2)Cl)CCOC
InChi [?]:
InChI=1/C23H27ClN2O5S/c1-5-29-18-12-15(13-19(30-6-2)21(18)31-7-3)22(27)25-23-26(10-11-28-4)17-9-8-16(24)14-20(17)32-23/h8-9,12-14H,5-7,10-11H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,15,12,32,2,14,11,23,22,29,30,5,7,25,6,24,21,4,8,26,9,16,19,28,18,20,17,31,3,13,10,27/E:(1,2)(5,6)(12,13)(18,19)(29,30)/rA:32nCCOCCCCCCOCCOCCCONCNCCCCCCSClCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s8;s13;s14;s6;d16;s16;w18;s19;s20;s21;d22;s23;d24;d21s25;s19s26;s24;s20;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27ClN2O5S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8106 |
Area: | 704.419 |
Solvation: | -6.79986 |
Coulombic: | -54.3755 |
Bond Count [?]
All: | 34 |
Single: | 26 |
Double: | 8 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 478.99 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.89 |
LogP (Chemaxon): | 5.24 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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