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Chemical ID: 5538441
Chemical ID:
5538441
Name [?]:
5-[(4-hydroxy-3-methoxy-phenyl)methylene]-3-methyl-2-phenylimino-thiazolidin-4-one
SMILES [?]:
CN1C(=O)C(=Cc2ccc(c(c2)OC)O)SC1=Nc3ccccc3
InChi [?]:
InChI=1/C18H16N2O3S/c1-20-17(22)16(11-12-8-9-14(21)15(10-12)23-2)24-18(20)19-13-6-4-3-5-7-13/h3-11,21H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,14,22,21,23,20,24,8,9,12,6,7,19,10,11,5,3,17,18,2,15,4,13,16/E:(4,5)(6,7)/rA:24nCNCOCCCCCCCCOCOSCNCCCCCC/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s11;s13;s10;s5;s2s16;w17;s18;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N2O3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.58118 |
Area: | 521.773 |
Solvation: | -4.46315 |
Coulombic: | -48.4124 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 340.397 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.74 |
LogP (Chemaxon): | 4.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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