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Chemical ID: 4157274
Chemical ID:
4157274
Name [?]:
ethyl 3-(benzyloxycarbonylmethyl)-9-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate
SMILES [?]:
CCOC(=O)c1c(c2c(s1)ncn(c2=O)CC(=O)OCc3ccccc3)C
InChi [?]:
InChI=1/C19H18N2O5S/c1-3-25-19(24)16-12(2)15-17(27-16)20-11-21(18(15)23)9-14(22)26-10-13-7-5-4-6-8-13/h4-8,11H,3,9-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,2,24,23,25,22,26,16,20,12,7,21,17,8,6,9,14,4,11,13,18,15,5,3,19,10/E:(5,6)(7,8)/rA:27nCCOCOCCCCSNCNCOCCOOCCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;d11;s12;s8s13;d14;s13;s16;d17;s17;s19;s20;s21;d22;s23;d24;d21s25;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N2O5S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2116 |
Area: | 610.172 |
Solvation: | -4.04271 |
Coulombic: | -61.1441 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 386.423 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.69 |
LogP (Chemaxon): | 2.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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