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Chemical ID: 5548687
Chemical ID:
5548687
Name [?]:
methyl 4-[4-oxo-5-[(3,4,5-trimethoxyphenyl)methylene]thiazolidin-2-ylidene]aminobenzoate
SMILES [?]:
COc1cc(cc(c1OC)OC)C=C2C(=O)NC(=Nc3ccc(cc3)C(=O)OC)S2
InChi [?]:
InChI=1/C21H20N2O6S/c1-26-15-9-12(10-16(27-2)18(15)28-3)11-17-19(24)23-21(30-17)22-14-7-5-13(6-8-14)20(25)29-4/h5-11H,1-4H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,12,10,29,22,24,21,25,4,6,13,5,23,20,3,7,14,8,15,26,18,19,17,16,27,2,11,9,28,30/E:(1,2)(5,6)(7,8)(9,10)(15,16)(26,27)/rA:30nCOCCCCCCOCOCCCCONCNCCCCCCCOOCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;w13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;s28;s14s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N2O6S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.8102 |
Area: | 645.099 |
Solvation: | -7.31728 |
Coulombic: | -69.0688 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 2 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 428.459 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 2.37 |
LogP (Chemaxon): | 3.14 |
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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