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Chemical ID: 4842944
Chemical ID:
4842944
Name [?]:
3-allyl-5-[(4-hydroxyphenyl)methylene]-2-thiazol-2-ylimino-thiazolidin-4-one
SMILES [?]:
C=CCN1C(=O)C(=Cc2ccc(cc2)O)SC1=Nc3nccs3
InChi [?]:
InChI=1/C16H13N3O2S2/c1-2-8-19-14(21)13(10-11-3-5-12(20)6-4-11)23-16(19)18-15-17-7-9-22-15/h2-7,9-10,20H,1,8H2
InChi Info:
AuxInfo=1/0/N:1,2,10,14,11,13,21,3,22,8,9,12,7,5,19,17,20,18,4,15,6,23,16/E:(3,4)(5,6)/rA:23nCCCNCOCCCCCCCCOSCNCNCCS/rB:d1;s2;s3;s4;d5;s5;w7;s8;s9;d10;s11;d12;d9s13;s12;s7;s4s16;w17;s18;d19;s20;d21;s19s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13N3O2S2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.70371 |
Area: | 506.463 |
Solvation: | -2.95785 |
Coulombic: | -48.2699 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 343.425 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.02 |
LogP (Chemaxon): | 4.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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