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Chemical ID: 7132213
Chemical ID:
7132213
Name [?]:
3-(3-hydroxyphenyl)-5-[1-(4-methoxyphenyl)ethylidene]thiazolidine-2,4-dione
SMILES [?]:
CC(=C1C(=O)N(C(=O)S1)c2cccc(c2)O)c3ccc(cc3)OC
InChi [?]:
InChI=1/C18H15NO4S/c1-11(12-6-8-15(23-2)9-7-12)16-17(21)19(18(22)24-16)13-4-3-5-14(20)10-13/h3-10,20H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,12,11,13,18,22,19,21,15,2,17,10,14,20,3,4,7,6,16,5,8,23,9/E:(6,7)(8,9)/rA:24nCCCCONCOSCCCCCCOCCCCCCOC/rB:s1;w2;s3;d4;s4;s6;d7;s3s7;s6;s10;d11;s12;d13;d10s14;s14;s2;s17;d18;s19;d20;d17s21;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15NO4S |
All Atoms: | 39 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.89176 |
Area: | 532.122 |
Solvation: | -4.4113 |
Coulombic: | -51.4035 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 341.382 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.8 |
LogP (Chemaxon): | 3.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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