Chemical ID: 4334063

CC(=O)N=C1NC(=O)C(=Cc2ccc3c(c2)OCO3)S1
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.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue