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Chemical ID: 5931635
Chemical ID:
5931635
Name [?]:
butyl 2-(2-chlorophenyl)-3-(4-methylbenzoyl)-thiazolidine-4-carboxylate
SMILES [?]:
CCCCOC(=O)C1CSC(N1C(=O)c2ccc(cc2)C)c3ccccc3Cl
InChi [?]:
InChI=1/C22H24ClNO3S/c1-3-4-13-27-22(26)19-14-28-21(17-7-5-6-8-18(17)23)24(19)20(25)16-11-9-15(2)10-12-16/h5-12,19,21H,3-4,13-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,2,3,24,25,23,26,17,19,16,20,4,9,18,15,22,27,8,13,11,6,28,12,14,7,5,10/E:(9,10)(11,12)/rA:28cCCCCOCOCCSCNCOCCCCCCCCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s8s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s18;s11;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24ClNO3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.5166 |
Area: | 615.012 |
Solvation: | -2.85871 |
Coulombic: | -41.3686 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 417.95 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.0 |
LogP (Chemaxon): | 5.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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