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Chemical ID: 4156588
Chemical ID:
4156588
Name [?]:
ethyl 3-[5-[(4-methoxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoate
SMILES [?]:
CCOC(=O)c1cccc(c1)N2C(=O)C(=Cc3ccc(cc3)OC)SC2=S
InChi [?]:
InChI=1/C20H17NO4S2/c1-3-25-19(23)14-5-4-6-15(12-14)21-18(22)17(27-20(21)26)11-13-7-9-16(24-2)10-8-13/h4-12H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,2,8,7,9,18,22,19,21,16,11,17,6,10,20,15,13,4,26,12,14,5,23,3,27,25/E:(7,8)(9,10)/rA:27nCCOCOCCCCCCNCOCCCCCCCCOCSCS/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s10;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s20;s23;s15;s12s25;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17NO4S2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5145 |
Area: | 615.52 |
Solvation: | -3.87351 |
Coulombic: | -46.442 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 399.485 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.67 |
LogP (Chemaxon): | 4.13 |
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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