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Chemical ID: 4726170
Chemical ID:
4726170
Name [?]:
5-[(3-phenoxyphenyl)methyl]thiazolidine-2,4-dione
SMILES [?]:
c1ccc(cc1)Oc2cccc(c2)CC3C(=O)NC(=O)S3
InChi [?]:
InChI=1/C16H13NO3S/c18-15-14(21-16(19)17-15)10-11-5-4-8-13(9-11)20-12-6-2-1-3-7-12/h1-9,14H,10H2,(H,17,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,6,10,11,3,5,9,13,14,12,4,8,15,16,19,18,17,20,7,21/E:(2,3)(6,7)/rA:21cCCCCCCOCCCCCCCCCONCOS/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s12;s14;s15;d16;s16;s18;d19;s15s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13NO3S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.71228 |
Area: | 483.911 |
Solvation: | -3.38548 |
Coulombic: | -39.6508 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 299.345 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.51 |
LogP (Chemaxon): | 3.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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