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Chemical ID: 6278949
Chemical ID:
6278949
Name [?]:
ethyl 2-[6-methyl-2-[2-(1-naphthyl)acetyl]imino-benzothiazol-3-yl]acetate
SMILES [?]:
CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)Cc3cccc4c3cccc4)C
InChi [?]:
InChI=1/C24H22N2O3S/c1-3-29-23(28)15-26-20-12-11-16(2)13-21(20)30-24(26)25-22(27)14-18-9-6-8-17-7-4-5-10-19(17)18/h4-13H,3,14-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,2,28,27,22,29,23,21,26,10,9,12,19,6,11,24,20,25,8,13,17,4,15,16,7,18,5,3,14/rA:30nCCOCOCNCCCCCCSCNCOCCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s7s14;w15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;d26;s27;s24d28;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22N2O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5365 |
Area: | 592.205 |
Solvation: | -4.26857 |
Coulombic: | -42.4098 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 418.509 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.49 |
LogP (Chemaxon): | 6.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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