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Chemical ID: 7140090
Chemical ID:
7140090
Name [?]:
2-(4-butylphenyl)imino-5-[(2-methoxyphenyl)methylene]thiazolidin-4-one
SMILES [?]:
CCCCc1ccc(cc1)N=C2NC(=O)C(=Cc3ccccc3OC)S2
InChi [?]:
InChI=1/C21H22N2O2S/c1-3-4-7-15-10-12-17(13-11-15)22-21-23-20(24)19(26-21)14-16-8-5-6-9-18(16)25-2/h5-6,8-14H,3-4,7H2,1-2H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,25,2,3,20,21,4,19,22,6,10,7,9,17,5,18,8,23,16,14,12,11,13,15,24,26/E:(10,11)(12,13)/rA:26nCCCCCCCCCCNCNCOCCCCCCCCOCS/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s23;s24;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O2S |
All Atoms: | 48 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0348 |
Area: | 600.939 |
Solvation: | -2.98868 |
Coulombic: | -38.2862 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 366.478 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.05 |
LogP (Chemaxon): | 5.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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