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Chemical ID: 6452726
Chemical ID:
6452726
Name [?]:
5-[(4-isopropylphenyl)methylene]-3-(p-tolyl)-2-(p-tolylimino)thiazolidin-4-one
SMILES [?]:
Cc1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc(cc3)C(C)C)S2)c4ccc(cc4)C
InChi [?]:
InChI=1/C27H26N2OS/c1-18(2)22-11-9-21(10-12-22)17-25-26(30)29(24-15-7-20(4)8-16-24)27(31-25)28-23-13-5-19(3)6-14-23/h5-18H,1-4H3
InChi Info:
AuxInfo=1/0/N:22,23,1,31,3,7,27,29,16,20,17,19,4,6,26,30,14,21,2,28,15,18,5,25,13,11,9,8,10,12,24/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:31nCCCCCCCNCNCOCCCCCCCCCCCSCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s18;s21;s21;s9s13;s10;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26N2OS |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0494 |
Area: | 608.032 |
Solvation: | -2.1514 |
Coulombic: | -27.5193 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 426.574 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 7.08 |
LogP (Chemaxon): | 8.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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