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Chemical ID: 7209923
Chemical ID:
7209923
Name [?]:
4-[5-[(4-allyloxy-3-methoxy-phenyl)methylene]-4-oxo-thiazolidin-2-ylidene]aminobenzoate
SMILES [?]:
COc1cc(ccc1OCC=C)C=C2C(=O)NC(=Nc3ccc(cc3)C(=O)[O-])S2
InChi [?]:
InChI=1/C21H18N2O5S/c1-3-10-28-16-9-4-13(11-17(16)27-2)12-18-19(24)23-21(29-18)22-15-7-5-14(6-8-15)20(25)26/h3-9,11-12H,1,10H2,2H3,(H,25,26)(H,22,23,24)/p-1
InChi Info:
AuxInfo=1/1/N:12,1,11,6,22,24,21,25,7,10,4,13,5,23,20,8,3,14,15,26,18,19,17,16,27,28,2,9,29/E:(5,6)(7,8)(25,26)/rA:29nCOCCCCCCOCCCCCCONCNCCCCCCCOO-S/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s5;w13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;s14s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17N2O5S- |
All Atoms: | 46 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -30.0409 |
Area: | 635.372 |
Solvation: | -45.9252 |
Coulombic: | -45.9414 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 409.436 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.4 |
LogP (Chemaxon): | 3.96 |
Name Annotations
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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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