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Chemical ID: 7142695
Chemical ID:
7142695
Name [?]:
3-butyl-2-butylimino-5-[[5-(3-chlorophenyl)-2-furyl]methylene]thiazolidin-4-one
SMILES [?]:
CCCCN=C1N(C(=O)C(=Cc2ccc(o2)c3cccc(c3)Cl)S1)CCCC
InChi [?]:
InChI=1/C22H25ClN2O2S/c1-3-5-12-24-22-25(13-6-4-2)21(26)20(28-22)15-18-10-11-19(27-18)16-8-7-9-17(23)14-16/h7-11,14-15H,3-6,12-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,2,27,3,26,19,18,20,13,14,4,25,22,11,17,21,12,15,10,8,6,23,5,7,9,16,24/rA:28nCCCCNCNCOCCCCCCOCCCCCCClSCCCC/rB:s1;s2;s3;s4;w5;s6;s7;d8;s8;w10;s11;d12;s13;d14;s12s15;s15;s17;d18;s19;d20;d17s21;s21;s6s10;s7;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25ClN2O2S |
All Atoms: | 53 |
Heavy Atoms: | 28 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 13.0191 |
Area: | 648.658 |
Solvation: | -3.19734 |
Coulombic: | -32.7093 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 8 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 5.76 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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