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Chemical ID: 4158438
Chemical ID:
4158438
Name [?]:
4-[(2,4-dichlorophenyl)methyl]-7-(4-ethoxyphenyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
CCOc1ccc(cc1)c2csc3c2c(=O)n(cn3)Cc4ccc(cc4Cl)Cl
InChi [?]:
InChI=1/C21H16Cl2N2O2S/c1-2-27-16-7-4-13(5-8-16)17-11-28-20-19(17)21(26)25(12-24-20)10-14-3-6-15(22)9-18(14)23/h3-9,11-12H,2,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,22,6,8,23,5,9,25,20,11,18,7,21,24,4,10,26,14,13,15,28,27,19,17,16,3,12/E:(4,5)(7,8)/rA:28nCCOCCCCCCCCSCCCONCNCCCCCCCClCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s14;d15;s15;s17;s13d18;s17;s20;s21;d22;s23;d24;d21s25;s26;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16Cl2N2O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0972 |
Area: | 611.359 |
Solvation: | -3.18683 |
Coulombic: | -32.1858 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 431.335 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.34 |
LogP (Chemaxon): | 5.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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