Chemical ID: 4157353

Cc1ccc(cc1)c2csc3c2c(=O)n(cn3)C(C)C(=O)OCc4ccccc4
Chemical ID:
4157353
Name [?]:
benzyl 2-[5-oxo-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]propanoate
SMILES [?]:
Cc1ccc(cc1)c2csc3c2c(=O)n(cn3)C(C)C(=O)OCc4ccccc4
InChi [?]:
InChI=1/C23H20N2O3S/c1-15-8-10-18(11-9-15)19-13-29-21-20(19)22(26)25(14-24-21)16(2)23(27)28-12-17-6-4-3-5-7-17/h3-11,13-14,16H,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,27,26,28,25,29,3,7,4,6,23,9,16,2,18,24,5,8,12,11,13,20,17,15,14,21,22,10/E:(4,5)(6,7)(8,9)(10,11)/rA:29cCCCCCCCCCSCCCONCNCCCOOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s12;d13;s13;s15;s11d16;s15;s18;s18;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H20N2O3S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:12.4767
Area:623.438
Solvation:-3.10919
Coulombic:-44.3751
Bond Count [?]
All:32
Single:21
Double:11
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:404.483
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.42
LogP (Chemaxon):5.0

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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