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Chemical ID: 5541001
Chemical ID:
5541001
Name [?]:
3-ethyl-5-[(2-methoxyphenyl)methylene]-2-phenylimino-thiazolidin-4-one
SMILES [?]:
CCN1C(=O)C(=Cc2ccccc2OC)SC1=Nc3ccccc3
InChi [?]:
InChI=1/C19H18N2O2S/c1-3-21-18(22)17(13-14-9-7-8-12-16(14)23-2)24-19(21)20-15-10-5-4-6-11-15/h4-13H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,2,22,21,23,10,11,9,20,24,12,7,8,19,13,6,4,17,18,3,5,14,16/E:(5,6)(10,11)/rA:24nCCNCOCCCCCCCCOCSCNCCCCCC/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s13;s14;s6;s3s16;w17;s18;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N2O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0874 |
Area: | 518.574 |
Solvation: | -2.877 |
Coulombic: | -33.823 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 338.424 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.57 |
LogP (Chemaxon): | 4.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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