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Chemical ID: 5309909
Chemical ID:
5309909
Name [?]:
2-[(4-hydroxy-3,5-dimethoxy-phenyl)methyleneaminoimino]thiazolidin-4-one
SMILES [?]:
COc1cc(cc(c1O)OC)C=NN=C2NC(=O)CS2
InChi [?]:
InChI=1/C12H13N3O4S/c1-18-8-3-7(4-9(19-2)11(8)17)5-13-15-12-14-10(16)6-20-12/h3-5,17H,6H2,1-2H3,(H,14,15,16)
InChi Info:
AuxInfo=1/1/N:1,11,4,6,12,19,5,3,7,17,8,15,13,16,14,18,9,2,10,20/E:(1,2)(3,4)(8,9)(18,19)/rA:20nCOCCCCCCOOCCNNCNCOCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;s10;s5;w12;s13;w14;s15;s16;d17;s17;s15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13N3O4S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.17414 |
Area: | 458.249 |
Solvation: | -6.28208 |
Coulombic: | -53.636 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 295.315 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 1.74 |
LogP (Chemaxon): | 0.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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