Chemical ID: 6555133

Cc1c2cc(sc2n(n1)c3ccccc3)C(=O)OCC(=O)c4ccc(cc4)Cl
Chemical ID:
6555133
Name [?]:
[2-(4-chlorophenyl)-2-oxo-ethyl] 8-methyl-6-phenyl-4-thia-6,7-diazabicyclo[3.3.0]octa-2,7,9-triene-3-carboxylate
SMILES [?]:
Cc1c2cc(sc2n(n1)c3ccccc3)C(=O)OCC(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C21H15ClN2O3S/c1-13-17-11-19(28-20(17)24(23-13)16-5-3-2-4-6-16)21(26)27-12-18(25)14-7-9-15(22)10-8-14/h2-11H,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,12,14,11,15,23,27,24,26,4,19,2,22,25,10,3,20,5,7,16,28,9,8,21,17,18,6/E:(3,4)(5,6)(7,8)(9,10)/rA:28nCCCCCSCNNCCCCCCCOOCCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d3s6;s7;d2s8;s8;s10;d11;s12;d13;d10s14;s5;d16;s16;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H15ClN2O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.6494
Area:638.882
Solvation:-4.32265
Coulombic:-34.5314
Bond Count [?]
All:31
Single:20
Double:11
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:410.874
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.48
LogP (Chemaxon):4.3

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Descriptor Annotations

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