ChemDB: Chemical Search
Download
Chemical ID: 4334063
Chemical ID:
4334063
Name [?]:
N-[5-(benzo[1,3]dioxol-5-ylmethylene)-4-oxo-thiazolidin-2-ylidene]acetamide
SMILES [?]:
CC(=O)N=C1NC(=O)C(=Cc2ccc3c(c2)OCO3)S1
InChi [?]:
InChI=1/C13H10N2O4S/c1-7(16)14-13-15-12(17)11(20-13)5-8-2-3-9-10(4-8)19-6-18-9/h2-5H,6H2,1H3,(H,14,15,16,17)
InChi Info:
AuxInfo=1/1/N:1,12,13,16,10,18,2,11,14,15,9,7,5,4,6,3,8,19,17,20/rA:20nCCONCNCOCCCCCCCCOCOS/rB:s1;d2;s2;w4;s5;s6;d7;s7;w9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14s18;s5s9;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H10N2O4S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.83122 |
Area: | 457.42 |
Solvation: | -3.60428 |
Coulombic: | -52.7026 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 290.296 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.16 |
LogP (Chemaxon): | 1.48 |
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 |
---|