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Chemical ID: 4156579
Chemical ID:
4156579
Name [?]:
ethyl 3-[5-[(3-chlorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoate
SMILES [?]:
CCOC(=O)c1cccc(c1)N2C(=O)C(=Cc3cccc(c3)Cl)SC2=S
InChi [?]:
InChI=1/C19H14ClNO3S2/c1-2-24-18(23)13-6-4-8-15(11-13)21-17(22)16(26-19(21)25)10-12-5-3-7-14(20)9-12/h3-11H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,19,8,18,7,20,9,22,16,11,17,6,21,10,15,13,4,25,23,12,14,5,3,26,24/rA:26nCCOCOCCCCCCNCOCCCCCCCCClSCS/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s10;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s21;s15;s12s24;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H14ClNO3S2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8937 |
Area: | 612.657 |
Solvation: | -2.42276 |
Coulombic: | -40.4432 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 403.904 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.37 |
LogP (Chemaxon): | 4.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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