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Chemical ID: 4880467
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 |
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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