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Chemical ID: 5548689
Chemical ID:
5548689
Name [?]:
methyl 4-[5-[(2-hydroxyphenyl)methylene]-4-oxo-thiazolidin-2-ylidene]aminobenzoate
SMILES [?]:
COC(=O)c1ccc(cc1)N=C2NC(=O)C(=Cc3ccccc3O)S2
InChi [?]:
InChI=1/C18H14N2O4S/c1-24-17(23)11-6-8-13(9-7-11)19-18-20-16(22)15(25-18)10-12-4-2-3-5-14(12)21/h2-10,21H,1H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,20,21,19,22,6,10,7,9,17,5,18,8,23,16,14,3,12,11,13,24,15,4,2,25/E:(6,7)(8,9)/rA:25nCOCOCCCCCCNCNCOCCCCCCCCOS/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s23;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14N2O4S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4316 |
Area: | 558.752 |
Solvation: | -3.53716 |
Coulombic: | -64.789 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 354.381 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.62 |
LogP (Chemaxon): | 3.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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