ChemDB: Chemical Search
Download
Chemical ID: 6217774
Chemical ID:
6217774
Name [?]:
N-[4-(4-iodophenyl)thiazol-2-yl]-5-nitro-thiophene-2-carboxamide
SMILES [?]:
c1cc(ccc1c2csc(n2)NC(=O)c3ccc(s3)[N+](=O)[O-])I
InChi [?]:
InChI=1/C14H8IN3O3S2/c15-9-3-1-8(2-4-9)10-7-22-14(16-10)17-13(19)11-5-6-12(23-11)18(20)21/h1-7H,(H,16,17,19)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,16,17,8,6,3,7,15,18,13,10,23,11,12,20,14,21,22,9,19/E:(1,2)(3,4)(20,21)/CRV:18.5/rA:23nCCCCCCCCSCNNCOCCCCSN+OO-I/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;s7d10;s10;s12;d13;s13;d15;s16;d17;s15s18;s18;d20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H8IN3O3S2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.9623 |
Area: | 574.391 |
Solvation: | -8.39746 |
Coulombic: | -39.48 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 457.268 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.69 |
LogP (Chemaxon): | 4.73 |
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 |
---|