ChemDB: Chemical Search
Download
Chemical ID: 6133512
Chemical ID:
6133512
Name [?]:
methyl 4-[2-[3-benzyl-1-(4-methoxyphenyl)-5-oxo-2-thioxo-imidazolidin-4-yl]acetyl]aminobenzoate
SMILES [?]:
COc1ccc(cc1)N2C(=O)C(N(C2=S)Cc3ccccc3)CC(=O)Nc4ccc(cc4)C(=O)OC
InChi [?]:
InChI=1/C27H25N3O5S/c1-34-22-14-12-21(13-15-22)30-25(32)23(29(27(30)36)17-18-6-4-3-5-7-18)16-24(31)28-20-10-8-19(9-11-20)26(33)35-2/h3-15,23H,16-17H2,1-2H3,(H,28,31)
InChi Info:
AuxInfo=1/1/N:1,36,20,19,21,18,22,29,31,28,32,5,7,4,8,23,16,17,30,27,6,3,12,24,10,33,14,26,13,9,25,11,34,2,35,15/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:36cCOCCCCCCNCOCNCSCCCCCCCCCONCCCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s9s13;d14;s13;s16;s17;d18;s19;d20;d17s21;s12;s23;d24;s24;s26;s27;d28;s29;d30;d27s31;s30;d33;s33;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H25N3O5S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.0272 |
Area: | 735.837 |
Solvation: | -5.36876 |
Coulombic: | -72.6974 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 503.571 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.03 |
LogP (Chemaxon): | 4.09 |
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 |
---|