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Chemical ID: 6467869
Chemical ID:
6467869
Name [?]:
5-[5-[(4-allyloxyphenyl)methylene]-3-methyl-4-oxo-thiazolidin-2-ylidene]amino-2-chloro-benzoic acid
SMILES [?]:
CN1C(=O)C(=Cc2ccc(cc2)OCC=C)SC1=Nc3ccc(c(c3)C(=O)O)Cl
InChi [?]:
InChI=1/C21H17ClN2O4S/c1-3-10-28-15-7-4-13(5-8-15)11-18-19(25)24(2)21(29-18)23-14-6-9-17(22)16(12-14)20(26)27/h3-9,11-12H,1,10H2,2H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:16,1,15,8,12,21,9,11,22,14,6,25,7,20,10,24,23,5,3,26,18,29,19,2,4,27,28,13,17/E:(4,5)(7,8)(26,27)/rA:29nCNCOCCCCCCCCOCCCSCNCCCCCCCOOCl/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s10;s13;s14;d15;s5;s2s17;w18;s19;s20;d21;s22;d23;d20s24;s24;d26;s26;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17ClN2O4S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4342 |
Area: | 633.031 |
Solvation: | -4.39152 |
Coulombic: | -60.4851 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 428.889 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.0 |
LogP (Chemaxon): | 4.5 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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