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Chemical ID: 4155346
Chemical ID:
4155346
Name [?]:
methyl 4-[5-[(2,5-dimethoxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoate
SMILES [?]:
COc1ccc(c(c1)C=C2C(=O)N(C(=S)S2)c3ccc(cc3)C(=O)OC)OC
InChi [?]:
InChI=1/C20H17NO5S2/c1-24-15-8-9-16(25-2)13(10-15)11-17-18(22)21(20(27)28-17)14-6-4-12(5-7-14)19(23)26-3/h4-11H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,26,19,21,18,22,4,5,8,9,20,7,17,3,6,10,11,23,14,13,12,24,2,27,25,15,16/E:(4,5)(6,7)/rA:28nCOCCCCCCCCCONCSSCCCCCCCOOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;w9;s10;d11;s11;s13;d14;s10s14;s13;s17;d18;s19;d20;d17s21;s20;d23;s23;s25;s6;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17NO5S2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3038 |
Area: | 620.393 |
Solvation: | -5.20599 |
Coulombic: | -52.5329 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 415.485 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.16 |
LogP (Chemaxon): | 3.53 |
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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