Chemical ID: 4157351

Cc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)OCC(C)C
Chemical ID:
4157351
Name [?]:
isobutyl 2-[5-oxo-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetate
SMILES [?]:
Cc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)OCC(C)C
InChi [?]:
InChI=1/C19H20N2O3S/c1-12(2)9-24-16(22)8-21-11-20-18-17(19(21)23)15(10-25-18)14-6-4-13(3)5-7-14/h4-7,10-12H,8-9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:24,25,1,3,7,4,6,18,22,9,16,23,2,5,8,19,12,11,13,17,15,20,14,21,10/E:(1,2)(4,5)(6,7)/rA:25nCCCCCCCCCSCCCONCNCCOOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s12;d13;s13;s15;s11d16;s15;s18;d19;s19;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H20N2O3S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.95
Area:565.448
Solvation:-3.18622
Coulombic:-42.1662
Bond Count [?]
All:27
Single:19
Double:8
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:356.44
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.26
LogP (Chemaxon):3.9

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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