Chemical ID: 5171070

CCOc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)OC(C)C
Chemical ID:
5171070
Name [?]:
isopropyl 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(C)C
InChi [?]:
InChI=1/C19H20N2O4S/c1-4-24-14-7-5-13(6-8-14)15-10-26-18-17(15)19(23)21(11-20-18)9-16(22)25-12(2)3/h5-8,10-12H,4,9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,26,2,6,8,5,9,20,11,18,24,7,4,10,21,14,13,15,19,17,22,16,3,23,12/E:(2,3)(5,6)(7,8)/rA:26nCCOCCCCCCCCSCCCONCNCCOOCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s14;d15;s15;s17;s13d18;s17;s20;d21;s21;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H20N2O4S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.1273
Area:583.657
Solvation:-4.4641
Coulombic:-48.2687
Bond Count [?]
All:28
Single:20
Double:8
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:372.439
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:2.97
LogP (Chemaxon):3.07

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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