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Chemical ID: 5560668
Chemical ID:
5560668
Name [?]:
2-(4-fluorophenyl)imino-5-[[5-(2-methoxy-5-nitro-phenyl)-2-furyl]methylene]thiazolidin-4-one
SMILES [?]:
COc1ccc(cc1c2ccc(o2)C=C3C(=O)NC(=Nc4ccc(cc4)F)S3)[N+](=O)[O-]
InChi [?]:
InChI=1/C21H14FN3O5S/c1-29-17-8-6-14(25(27)28)10-16(17)18-9-7-15(30-18)11-19-20(26)24-21(31-19)23-13-4-2-12(22)3-5-13/h2-11H,1H3,(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:1,23,25,22,26,5,11,4,10,7,14,24,21,6,12,8,3,9,15,16,19,27,20,18,29,17,30,31,2,13,28/E:(2,3)(4,5)(27,28)/CRV:25.5/rA:31nCOCCCCCCCCCCOCCCONCNCCCCCCFSN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s10;d11;s9s12;s12;w14;s15;d16;s16;s18;w19;s20;s21;d22;s23;d24;d21s25;s24;s15s19;s6;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14FN3O5S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.82975 |
Area: | 632.56 |
Solvation: | -11.9843 |
Coulombic: | -52.6068 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 439.417 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.59 |
LogP (Chemaxon): | 4.59 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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