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Chemical ID: 4846048
Chemical ID:
4846048
Name [?]:
5-[(3-ethoxy-4-hydroxy-phenyl)methylene]-3-(2-naphthyl)-2-thioxo-thiazolidin-4-one
SMILES [?]:
CCOc1cc(ccc1O)C=C2C(=O)N(C(=S)S2)c3ccc4ccccc4c3
InChi [?]:
InChI=1/C22H17NO3S2/c1-2-26-19-11-14(7-10-18(19)24)12-20-21(25)23(22(27)28-20)17-9-8-15-5-3-4-6-16(15)13-17/h3-13,24H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,24,25,23,26,7,21,20,8,5,11,28,6,22,27,19,9,4,12,13,16,15,10,14,3,17,18/rA:28nCCOCCCCCCOCCCONCSSCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;w11;s12;d13;s13;s15;d16;s12s16;s15;s19;d20;s21;s22;d23;s24;d25;d22s26;d19s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17NO3S2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8126 |
Area: | 608.292 |
Solvation: | -4.39472 |
Coulombic: | -43.6547 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 407.507 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.59 |
LogP (Chemaxon): | 5.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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