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Chemical ID: 5636616
Chemical ID:
5636616
Name [?]:
2-[5-[[5-(4-iodophenyl)-2-furyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]acetic acid
SMILES [?]:
c1cc(ccc1c2ccc(o2)C=C3C(=O)N(C(=S)S3)CC(=O)O)I
InChi [?]:
InChI=1/C16H10INO4S2/c17-10-3-1-9(2-4-10)12-6-5-11(22-12)7-13-15(21)18(8-14(19)20)16(23)24-13/h1-7H,8H2,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,9,8,12,20,6,3,10,7,13,21,14,17,24,16,22,23,15,11,18,19/E:(1,2)(3,4)(19,20)/rA:24nCCCCCCCCCCOCCCONCSSCCOOI/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s7s10;s10;w12;s13;d14;s14;s16;d17;s13s17;s16;s20;d21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H10INO4S2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2202 |
Area: | 567.402 |
Solvation: | -3.96483 |
Coulombic: | -51.1685 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 471.291 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.93 |
LogP (Chemaxon): | 3.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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