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Chemical ID: 7142634
Chemical ID:
7142634
Name [?]:
3-ethyl-2-ethylimino-5-[[5-(3-nitrophenyl)-2-furyl]methylene]thiazolidin-4-one
SMILES [?]:
CCN=C1N(C(=O)C(=Cc2ccc(o2)c3cccc(c3)[N+](=O)[O-])S1)CC
InChi [?]:
InChI=1/C18H17N3O4S/c1-3-19-18-20(4-2)17(22)16(26-18)11-14-8-9-15(25-14)12-6-5-7-13(10-12)21(23)24/h5-11H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,2,25,17,16,18,11,12,20,9,15,19,10,13,8,6,4,3,5,21,7,22,23,14,24/E:(23,24)/CRV:21.5/rA:26nCCNCNCOCCCCCCOCCCCCCN+OO-SCC/rB:s1;s2;w3;s4;s5;d6;s6;w8;s9;d10;s11;d12;s10s13;s13;s15;d16;s17;d18;d15s19;s19;d21;s21;s4s8;s5;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17N3O4S |
All Atoms: | 43 |
Heavy Atoms: | 26 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 4.97593 |
Area: | 570.707 |
Solvation: | -9.29174 |
Coulombic: | -40.8501 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.05 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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