Chemical ID: 6883314

Cc1ccc(cc1)c2csc3c2c(=O)n(cn3)CCOc4ccccc4
Chemical ID:
6883314
Name [?]:
4-(2-phenoxyethyl)-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
Cc1ccc(cc1)c2csc3c2c(=O)n(cn3)CCOc4ccccc4
InChi [?]:
InChI=1/C21H18N2O2S/c1-15-7-9-16(10-8-15)18-13-26-20-19(18)21(24)23(14-22-20)11-12-25-17-5-3-2-4-6-17/h2-10,13-14H,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,23,25,22,26,3,7,4,6,18,19,9,16,2,5,21,8,12,11,13,17,15,14,20,10/E:(3,4)(5,6)(7,8)(9,10)/rA:26nCCCCCCCCCSCCCONCNCCOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s12;d13;s13;s15;s11d16;s15;s18;s19;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H18N2O2S
All Atoms:44
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.9858
Area:563.08
Solvation:-3.0912
Coulombic:-32.2348
Bond Count [?]
All:29
Single:19
Double:10
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:362.446
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:4.21
LogP (Chemaxon):4.73

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Descriptor Annotations

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