ChemDB: Chemical Search
Download
Chemical ID: 6588347
Chemical ID:
6588347
Name [?]:
[4-(4-methoxyphenyl)thiazol-2-yl]carbamoylmethyl 4-methoxy-3-nitro-benzoate
SMILES [?]:
COc1ccc(cc1)c2csc(n2)NC(=O)COC(=O)c3ccc(c(c3)[N+](=O)[O-])OC
InChi [?]:
InChI=1/C20H17N3O7S/c1-28-14-6-3-12(4-7-14)15-11-31-20(21-15)22-18(24)10-30-19(25)13-5-8-17(29-2)16(9-13)23(26)27/h3-9,11H,10H2,1-2H3,(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,31,5,7,22,4,8,23,26,17,10,6,21,3,9,25,24,15,19,12,13,14,27,16,20,28,29,2,30,18,11/E:(3,4)(6,7)(26,27)/CRV:23.5/rA:31nCOCCCCCCCCSCNNCOCOCOCCCCCCN+OO-OC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s12;s14;d15;s15;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s25;d27;s27;s24;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17N3O7S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.23699 |
Area: | 678.61 |
Solvation: | -13.7283 |
Coulombic: | -68.6018 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 443.431 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 3.13 |
LogP (Chemaxon): | 3.47 |
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 |
---|