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Chemical ID: 6438755
Chemical ID:
6438755
Name [?]:
ethyl 8-cinnamylidene-5-(4-methoxyphenyl)-3-methyl-7-oxo-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3-diene-4-carboxylate
SMILES [?]:
CCOC(=O)C1=C(N=c2n(c(=O)c(=CC=Cc3ccccc3)s2)C1c4ccc(cc4)OC)C
InChi [?]:
InChI=1/C26H24N2O4S/c1-4-32-25(30)22-17(2)27-26-28(23(22)19-13-15-20(31-3)16-14-19)24(29)21(33-26)12-8-11-18-9-6-5-7-10-18/h5-16,23H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,33,32,2,20,19,21,15,18,22,16,14,26,30,27,29,7,17,25,28,13,6,24,11,4,9,8,10,12,5,31,3,23/E:(6,7)(9,10)(13,14)(15,16)/rA:33cCCOCOCCNCNCOCCCCCCCCCCSCCCCCCCOCC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s9;s10;d11;s11;w13;s14;w15;s16;s17;d18;s19;d20;d17s21;s9s13;s6s10;s24;s25;d26;s27;d28;d25s29;s28;s31;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H24N2O4S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.9636 |
Area: | 668.641 |
Solvation: | -3.75245 |
Coulombic: | -53.31 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 460.546 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.06 |
LogP (Chemaxon): | 4.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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