Chemical ID: 5171073

CCOc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)OC
Chemical ID:
5171073
Name [?]:
methyl 2-[7-(4-ethoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetate
SMILES [?]:
CCOc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)OC
InChi [?]:
InChI=1/C17H16N2O4S/c1-3-23-12-6-4-11(5-7-12)13-9-24-16-15(13)17(21)19(10-18-16)8-14(20)22-2/h4-7,9-10H,3,8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,2,6,8,5,9,20,11,18,7,4,10,21,14,13,15,19,17,22,16,23,3,12/E:(4,5)(6,7)/rA:24nCCOCCCCCCCCSCCCONCNCCOOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s14;d15;s15;s17;s13d18;s17;s20;d21;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H16N2O4S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:8.76705
Area:536.356
Solvation:-4.64185
Coulombic:-47.7016
Bond Count [?]
All:26
Single:18
Double:8
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:344.386
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:2.09
LogP (Chemaxon):2.31

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Descriptor Annotations

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