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Chemical ID: 7140894
Chemical ID:
7140894
Name [?]:
methyl 4-[[2-(1-naphthylimino)-4-oxo-thiazolidin-5-ylidene]methyl]benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)C=C2C(=O)NC(=Nc3cccc4c3cccc4)S2
InChi [?]:
InChI=1/C22H16N2O3S/c1-27-21(26)16-11-9-14(10-12-16)13-19-20(25)24-22(28-19)23-18-8-4-6-15-5-2-3-7-17(15)18/h2-13H,1H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,26,25,20,27,21,24,19,7,9,6,10,11,8,22,5,23,18,12,13,3,16,17,15,14,4,2,28/E:(9,10)(11,12)/rA:28nCOCOCCCCCCCCCONCNCCCCCCCCCCS/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;w11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s23;d24;s25;s22d26;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16N2O3S |
All Atoms: | 44 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1305 |
Area: | 602.585 |
Solvation: | -2.93409 |
Coulombic: | -50.7924 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 388.44 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.29 |
LogP (Chemaxon): | 4.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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