Chemical ID: 6438755

CCOC(=O)C1=C(N=c2n(c(=O)c(=CC=Cc3ccccc3)s2)C1c4ccc(cc4)OC)C
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

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