Chemical ID: 4375157

CCCN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S
Chemical ID:
4375157
Name [?]:
5-(benzo[1,3]dioxol-5-ylmethylene)-3-propyl-2-thioxo-thiazolidin-4-one
SMILES [?]:
CCCN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S
InChi [?]:
InChI=1/C14H13NO3S2/c1-2-5-15-13(16)12(20-14(15)19)7-9-3-4-10-11(6-9)18-8-17-10/h3-4,6-7H,2,5,8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,10,11,3,14,8,16,9,12,13,7,5,19,4,6,17,15,20,18/rA:20nCCCNCOCCCCCCCCOCOSCS/rB:s1;s2;s3;s4;d5;s5;w7;s8;s9;d10;s11;d12;d9s13;s13;s15;s12s16;s7;s4s18;d19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H13NO3S2
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:9.01007
Area:478.229
Solvation:-2.94565
Coulombic:-35.7211
Bond Count [?]
All:22
Single:16
Double:6
Rotors:3
Chiral:1
Rigid Segments:3
Chemical Properties
Molecular Weight:307.39
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:2.37
LogP (Chemaxon):3.3

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