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Chemical ID: 4849979
Chemical ID:
4849979
Name [?]:
2-(4-hydroxyphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylene]thiazolidin-4-one
SMILES [?]:
COc1cc(cc(c1OC)OC)C=C2C(=O)NC(=Nc3ccc(cc3)O)S2
InChi [?]:
InChI=1/C19H18N2O5S/c1-24-14-8-11(9-15(25-2)17(14)26-3)10-16-18(23)21-19(27-16)20-12-4-6-13(22)7-5-12/h4-10,22H,1-3H3,(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:1,12,10,21,25,22,24,4,6,13,5,20,23,3,7,14,8,15,18,19,17,26,16,2,11,9,27/E:(1,2)(4,5)(6,7)(8,9)(14,15)(24,25)/rA:27nCOCCCCCCOCOCCCCONCNCCCCCCOS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;w13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s23;s14s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N2O5S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.25725 |
Area: | 583.719 |
Solvation: | -7.33571 |
Coulombic: | -65.098 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 386.423 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.03 |
LogP (Chemaxon): | 3.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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