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Chemical ID: 7140185
Chemical ID:
7140185
Name [?]:
5-[(3,4-dimethoxyphenyl)methylene]-2-(2-naphthylimino)thiazolidin-4-one
SMILES [?]:
COc1ccc(cc1OC)C=C2C(=O)NC(=Nc3ccc4ccccc4c3)S2
InChi [?]:
InChI=1/C22H18N2O3S/c1-26-18-10-7-14(11-19(18)27-2)12-20-21(25)24-22(28-20)23-17-9-8-15-5-3-4-6-16(15)13-17/h3-13H,1-2H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,10,23,24,22,25,5,20,19,4,7,11,27,6,21,26,18,3,8,12,13,16,17,15,14,2,9,28/rA:28nCOCCCCCCOCCCCONCNCCCCCCCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;d13;s13;s15;w16;s17;s18;d19;s20;s21;d22;s23;d24;d21s25;d18s26;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18N2O3S |
All Atoms: | 46 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.38505 |
Area: | 598.555 |
Solvation: | -5.57883 |
Coulombic: | -43.7723 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 390.456 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.92 |
LogP (Chemaxon): | 4.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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