Chemical ID: 4881750

CCOc1ccc(cc1OCC)C=c2c(=O)n3c(s2)nc(n3)c4ccccc4OC
Chemical ID:
4881750
Name [?]:
7-[(3,4-diethoxyphenyl)methylene]-3-(2-methoxyphenyl)-6-thia-1,2,4-triazabicyclo[3.3.0]octa-2,4-dien-8-one
SMILES [?]:
CCOc1ccc(cc1OCC)C=c2c(=O)n3c(s2)nc(n3)c4ccccc4OC
InChi [?]:
InChI=1/C22H21N3O4S/c1-4-28-17-11-10-14(12-18(17)29-5-2)13-19-21(26)25-22(30-19)23-20(24-25)15-8-6-7-9-16(15)27-3/h6-13H,4-5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,30,2,11,25,26,24,27,6,5,8,13,7,23,28,4,9,14,21,15,18,20,22,17,16,29,3,10,19/rA:30nCCOCCCCCCOCCCCCONCSNCNCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;w13;s14;d15;s15;s17;s14s18;d18;s20;s17d21;s21;s23;d24;s25;d26;d23s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H21N3O4S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:9.30171
Area:649.836
Solvation:-6.94419
Coulombic:-45.5055
Bond Count [?]
All:33
Single:23
Double:10
Rotors:7
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:423.486
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.18
LogP (Chemaxon):4.3

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Descriptor Annotations

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