ChemDB: Chemical Search
Download
Chemical ID: 5945309
Chemical ID:
5945309
Name [?]:
ethyl 2-[[(2-chlorobenzoyl)-(2-methoxyethyl)amino]methyl]thiazole-4-carboxylate
SMILES [?]:
CCOC(=O)c1csc(n1)CN(CCOC)C(=O)c2ccccc2Cl
InChi [?]:
InChI=1/C17H19ClN2O4S/c1-3-24-17(22)14-11-25-15(19-14)10-20(8-9-23-2)16(21)12-6-4-5-7-13(12)18/h4-7,11H,3,8-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,2,21,22,20,23,13,14,11,7,19,24,6,9,17,4,25,10,12,18,5,15,3,8/rA:25nCCOCOCCSCNCNCCOCCOCCCCCCCl/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6d9;s9;s11;s12;s13;s14;s15;s12;d17;s17;s19;d20;s21;d22;d19s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19ClN2O4S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.31289 |
Area: | 550.604 |
Solvation: | -5.45222 |
Coulombic: | -50.861 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 382.863 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.6 |
LogP (Chemaxon): | 2.22 |
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 |
---|