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Chemical ID: 7142700
Chemical ID:
7142700
Name [?]:
3-butyl-2-butylimino-5-[[5-(3-nitrophenyl)-2-furyl]methylene]thiazolidin-4-one
SMILES [?]:
CCCCN=C1N(C(=O)C(=Cc2ccc(o2)c3cccc(c3)[N+](=O)[O-])S1)CCCC
InChi [?]:
InChI=1/C22H25N3O4S/c1-3-5-12-23-22-24(13-6-4-2)21(26)20(30-22)15-18-10-11-19(29-18)16-8-7-9-17(14-16)25(27)28/h7-11,14-15H,3-6,12-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,2,29,3,28,19,18,20,13,14,4,27,22,11,17,21,12,15,10,8,6,5,7,23,9,24,25,16,26/E:(27,28)/CRV:25.5/rA:30nCCCCNCNCOCCCCCCOCCCCCCN+OO-SCCCC/rB:s1;s2;s3;s4;w5;s6;s7;d8;s8;w10;s11;d12;s13;d14;s12s15;s15;s17;d18;s19;d20;d17s21;s21;d23;s23;s6s10;s7;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25N3O4S |
All Atoms: | 55 |
Heavy Atoms: | 30 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 7.51124 |
Area: | 670.428 |
Solvation: | -9.24946 |
Coulombic: | -42.3382 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 9 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 4.91 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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