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Chemical ID: 7141115
Chemical ID:
7141115
Name [?]:
2-(1-naphthylimino)-5-[(3,4,5-trimethoxyphenyl)methylene]thiazolidin-4-one
SMILES [?]:
COc1cc(cc(c1OC)OC)C=C2C(=O)NC(=Nc3cccc4c3cccc4)S2
InChi [?]:
InChI=1/C23H20N2O4S/c1-27-18-11-14(12-19(28-2)21(18)29-3)13-20-22(26)25-23(30-20)24-17-10-6-8-15-7-4-5-9-16(15)17/h4-13H,1-3H3,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,12,10,28,27,22,29,23,26,21,4,6,13,5,24,25,20,3,7,14,8,15,18,19,17,16,2,11,9,30/E:(1,2)(11,12)(18,19)(27,28)/rA:30nCOCCCCCCOCOCCCCONCNCCCCCCCCCCS/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;s25;d26;s27;s24d28;s14s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20N2O4S |
All Atoms: | 50 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.69491 |
Area: | 608.317 |
Solvation: | -6.51303 |
Coulombic: | -51.3714 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 420.482 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.7 |
LogP (Chemaxon): | 4.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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