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Chemical ID: 5556485
Chemical ID:
5556485
Name [?]:
2-(4-methoxyphenyl)imino-5-[[5-(4-methyl-3-nitro-phenyl)-2-furyl]methylene]thiazolidin-4-one
SMILES [?]:
Cc1ccc(cc1[N+](=O)[O-])c2ccc(o2)C=C3C(=O)NC(=Nc4ccc(cc4)OC)S3
InChi [?]:
InChI=1/C22H17N3O5S/c1-13-3-4-14(11-18(13)25(27)28)19-10-9-17(30-19)12-20-21(26)24-22(31-20)23-15-5-7-16(29-2)8-6-15/h3-12H,1-2H3,(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:1,30,3,4,24,28,25,27,13,12,6,16,2,5,23,26,14,7,11,17,18,21,22,20,8,19,9,10,29,15,31/E:(5,6)(7,8)(27,28)/CRV:25.5/rA:31nCCCCCCCN+OO-CCCCOCCCONCNCCCCCCOCS/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s12;d13;s11s14;s14;w16;s17;d18;s18;s20;w21;s22;s23;d24;s25;d26;d23s27;s26;s29;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17N3O5S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.77905 |
Area: | 648.674 |
Solvation: | -10.4378 |
Coulombic: | -52.1989 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 435.454 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.65 |
LogP (Chemaxon): | 4.92 |
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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