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Chemical ID: 4295586
Chemical ID:
4295586
Name [?]:
5-[(3,4-dimethoxyphenyl)methylene]-3-(3-methoxyphenyl)-2-thioxo-thiazolidin-4-one
SMILES [?]:
COc1cccc(c1)N2C(=O)C(=Cc3ccc(c(c3)OC)OC)SC2=S
InChi [?]:
InChI=1/C19H17NO4S2/c1-22-14-6-4-5-13(11-14)20-18(21)17(26-19(20)25)10-12-7-8-15(23-2)16(9-12)24-3/h4-11H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,21,5,6,4,15,16,19,13,8,14,7,3,17,18,12,10,25,9,11,2,22,20,26,24/rA:26nCOCCCCCCNCOCCCCCCCCOCOCSCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17;s22;s12;s9s24;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17NO4S2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.16408 |
Area: | 580.142 |
Solvation: | -6.33948 |
Coulombic: | -39.8985 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 387.475 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.87 |
LogP (Chemaxon): | 3.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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