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Chemical ID: 4375157
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
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Experimental Annotations
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Descriptor Annotations
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