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Chemical ID: 7142702
Chemical ID:
7142702
Name [?]:
3-butyl-2-butylimino-5-[[5-(2-chloro-4-nitro-phenyl)-2-furyl]methylene]thiazolidin-4-one
SMILES [?]:
CCCCN=C1N(C(=O)C(=Cc2ccc(o2)c3ccc(cc3Cl)[N+](=O)[O-])S1)CCCC
InChi [?]:
InChI=1/C22H24ClN3O4S/c1-3-5-11-24-22-25(12-6-4-2)21(27)20(31-22)14-16-8-10-19(30-16)17-9-7-15(26(28)29)13-18(17)23/h7-10,13-14H,3-6,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,2,30,3,29,19,13,18,14,4,28,21,11,20,12,17,22,15,10,8,6,23,5,7,24,9,25,26,16,27/E:(28,29)/CRV:26.5/rA:31nCCCCNCNCOCCCCCCOCCCCCCClN+OO-SCCCC/rB:s1;s2;s3;s4;w5;s6;s7;d8;s8;w10;s11;d12;s13;d14;s12s15;s15;s17;d18;s19;d20;d17s21;s22;s20;d24;s24;s6s10;s7;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24ClN3O4S |
All Atoms: | 55 |
Heavy Atoms: | 31 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 8.42864 |
Area: | 712.153 |
Solvation: | -9.37518 |
Coulombic: | -41.3257 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 9 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 5.53 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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