Chemical ID: 4884916

CCOc1ccc(cc1OC)C=c2c(=O)n3c(s2)nc(n3)c4ccccc4OC
Chemical ID:
4884916
Name [?]:
7-[(4-ethoxy-3-methoxy-phenyl)methylene]-3-(2-methoxyphenyl)-6-thia-1,2,4-triazabicyclo[3.3.0]octa-2,4-dien-8-one
SMILES [?]:
CCOc1ccc(cc1OC)C=c2c(=O)n3c(s2)nc(n3)c4ccccc4OC
InChi [?]:
InChI=1/C21H19N3O4S/c1-4-28-16-10-9-13(11-17(16)27-3)12-18-20(25)24-21(29-18)22-19(23-24)14-7-5-6-8-15(14)26-2/h5-12H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,11,2,24,25,23,26,6,5,8,12,7,22,27,4,9,13,20,14,17,19,21,16,15,28,10,3,18/rA:29nCCOCCCCCCOCCCCONCSNCNCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;w12;s13;d14;s14;s16;s13s17;d17;s19;s16d20;s20;s22;d23;s24;d25;d22s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H19N3O4S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:8.49984
Area:620.687
Solvation:-7.01734
Coulombic:-45.2429
Bond Count [?]
All:32
Single:22
Double:10
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:409.459
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.76
LogP (Chemaxon):3.96

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Descriptor Annotations

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