ChemDB: Chemical Search
Download
Chemical ID: 5649483
Chemical ID:
5649483
Name [?]:
ethyl 8-isopropylidene-3-methyl-7-oxo-5-phenyl-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3-diene-4-carboxylate
SMILES [?]:
CCOC(=O)C1=C(N=c2n(c(=O)c(=C(C)C)s2)C1c3ccccc3)C
InChi [?]:
InChI=1/C19H20N2O3S/c1-5-24-18(23)14-12(4)20-19-21(17(22)16(25-19)11(2)3)15(14)13-9-7-6-8-10-13/h6-10,15H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,15,16,25,2,22,21,23,20,24,14,7,19,6,18,13,11,4,9,8,10,12,5,3,17/E:(2,3)(7,8)(9,10)/rA:25cCCOCOCCNCNCOCCCCSCCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s9;s10;d11;s11;d13;s14;s14;s9s13;s6s10;s18;s19;d20;s21;d22;d19s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0264 |
Area: | 523.428 |
Solvation: | -2.05931 |
Coulombic: | -44.541 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 356.44 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.12 |
LogP (Chemaxon): | 3.15 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|