Chemical ID: 4157273

CCOC(=O)c1c(c2c(s1)ncn(c2=O)CC(=O)OC(C)C)C
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue