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Chemical ID: 6224520
Chemical ID:
6224520
Name [?]:
3,4,5-triethoxy-N-(3,4,6-trimethylbenzothiazol-2-ylidene)-benzamide
SMILES [?]:
CCOc1cc(cc(c1OCC)OCC)C(=O)N=c2n(c3c(cc(cc3s2)C)C)C
InChi [?]:
InChI=1/C23H28N2O4S/c1-7-27-17-12-16(13-18(28-8-2)21(17)29-9-3)22(26)24-23-25(6)20-15(5)10-14(4)11-19(20)30-23/h10-13H,7-9H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,15,12,28,29,30,2,14,11,23,25,5,7,24,22,6,4,8,26,21,9,16,19,18,20,17,3,13,10,27/E:(1,2)(7,8)(12,13)(17,18)(27,28)/rA:30nCCOCCCCCCOCCOCCCONCNCCCCCCSCCC/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;s22;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28N2O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8075 |
Area: | 661.72 |
Solvation: | -5.73553 |
Coulombic: | -45.8795 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 428.546 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.12 |
LogP (Chemaxon): | 5.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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