Chemical ID: 4880467

CC(C)CCOc1ccc(cc1OC)C=c2c(=O)n3c(s2)nc(n3)c4cccc(c4)Cl
Chemical ID:
4880467
Name [?]:
3-(3-chlorophenyl)-7-[(4-isopentyloxy-3-methoxy-phenyl)methylene]-6-thia-1,2,4-triazabicyclo[3.3.0]octa-2,4-dien-8-one
SMILES [?]:
CC(C)CCOc1ccc(cc1OC)C=c2c(=O)n3c(s2)nc(n3)c4cccc(c4)Cl
InChi [?]:
InChI=1/C23H22ClN3O3S/c1-14(2)9-10-30-18-8-7-15(11-19(18)29-3)12-20-22(28)27-23(31-20)25-21(26-27)16-5-4-6-17(24)13-16/h4-8,11-14H,9-10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,14,27,26,28,9,8,4,5,11,15,30,2,10,25,29,7,12,16,23,17,20,31,22,24,19,18,13,6,21/E:(1,2)/rA:31nCCCCCOCCCCCCOCCCCONCSNCNCCCCCCCl/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s10;w15;s16;d17;s17;s19;s16s20;d20;s22;s19d23;s23;s25;d26;s27;d28;d25s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H22ClN3O3S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:12.1607
Area:698.303
Solvation:-5.29694
Coulombic:-40.4138
Bond Count [?]
All:34
Single:24
Double:10
Rotors:7
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:455.958
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:5.9
LogP (Chemaxon):5.92

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Descriptor Annotations

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