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Chemical ID: 4157273
Chemical ID:
4157273
Name [?]:
ethyl 3-(isopropoxycarbonylmethyl)-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)OC(C)C)C
InChi [?]:
InChI=1/C15H18N2O5S/c1-5-21-15(20)12-9(4)11-13(23-12)16-7-17(14(11)19)6-10(18)22-8(2)3/h7-8H,5-6H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,21,22,23,2,16,12,20,7,17,8,6,9,14,4,11,13,18,15,5,3,19,10/E:(2,3)/rA:23nCCOCOCCCCSNCNCOCCOOCCCC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;d11;s12;s8s13;d14;s13;s16;d17;s17;s19;s20;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H18N2O5S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.9992 |
Area: | 544.219 |
Solvation: | -3.60628 |
Coulombic: | -59.5013 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 338.38 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 0.87 |
LogP (Chemaxon): | 1.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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