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Chemical ID: 5457407
Chemical ID:
5457407
Name [?]:
3-[5-[(5-chloro-2-hydroxy-phenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoic acid
SMILES [?]:
c1cc(cc(c1)N2C(=O)C(=Cc3cc(ccc3O)Cl)SC2=S)C(=O)O
InChi [?]:
InChI=1/C17H10ClNO4S2/c18-11-4-5-13(20)10(6-11)8-14-15(21)19(17(24)25-14)12-3-1-2-9(7-12)16(22)23/h1-8,20H,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,15,16,13,4,11,3,12,14,5,17,10,8,23,21,19,7,18,9,24,25,22,20/E:(22,23)/rA:25nCCCCCCNCOCCCCCCCCOClSCSCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s17;s14;s10;s7s20;d21;s3;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H10ClNO4S2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8063 |
Area: | 560.025 |
Solvation: | -3.19437 |
Coulombic: | -63.0165 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 391.85 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.22 |
LogP (Chemaxon): | 4.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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