Chemical ID: 5658278

Cc1c2cc(sc2n(n1)c3ccc(cc3)Cl)C(=O)OCC(=O)C
Chemical ID:
5658278
Name [?]:
acetonyl 6-(4-chlorophenyl)-8-methyl-4-thia-6,7-diazabicyclo[3.3.0]octa-2,7,9-triene-3-carboxylate
SMILES [?]:
Cc1c2cc(sc2n(n1)c3ccc(cc3)Cl)C(=O)OCC(=O)C
InChi [?]:
InChI=1/C16H13ClN2O3S/c1-9(20)8-22-16(21)14-7-13-10(2)18-19(15(13)23-14)12-5-3-11(17)4-6-12/h3-7H,8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:23,1,12,14,11,15,4,20,21,2,13,10,3,5,7,17,16,9,8,22,18,19,6/E:(3,4)(5,6)/rA:23nCCCCCSCNNCCCCCCClCOOCCOC/rB:s1;s2;s3;d4;s5;d3s6;s7;d2s8;s8;s10;d11;s12;d13;d10s14;s13;s5;d17;s17;s19;s20;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H13ClN2O3S
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:9.55748
Area:557.422
Solvation:-4.37807
Coulombic:-31.3187
Bond Count [?]
All:25
Single:17
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:348.805
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:2.8
LogP (Chemaxon):3.32

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