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Chemical ID: 5171070
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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