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Chemical ID: 4718822
Chemical ID:
4718822
Name [?]:
3-methyl-5-[(4-tert-butylphenyl)aminomethylene]thiazolidine-2,4-dione
SMILES [?]:
CC(C)(C)c1ccc(cc1)NC=C2C(=O)N(C(=O)S2)C
InChi [?]:
InChI=1/C15H18N2O2S/c1-15(2,3)10-5-7-11(8-6-10)16-9-12-13(18)17(4)14(19)20-12/h5-9,16H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,4,20,6,10,7,9,12,5,8,13,14,17,2,11,16,15,18,19/E:(1,2,3)(5,6)(7,8)/rA:20nCCCCCCCCCCNCCCONCOSC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;w12;s13;d14;s14;s16;d17;s13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H18N2O2S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0592 |
Area: | 489.77 |
Solvation: | -2.1851 |
Coulombic: | -40.0201 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 290.382 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.98 |
LogP (Chemaxon): | 3.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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