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Chemical ID: 5931338
Chemical ID:
5931338
Name [?]:
3-(2-chlorobenzoyl)-N-(3-pyridylmethyl)-2-(4-tert-butylphenyl)-thiazolidine-4-carboxamide
SMILES [?]:
CC(C)(C)c1ccc(cc1)C2N(C(CS2)C(=O)NCc3cccnc3)C(=O)c4ccccc4Cl
InChi [?]:
InChI=1/C27H28ClN3O2S/c1-27(2,3)20-12-10-19(11-13-20)26-31(25(33)21-8-4-5-9-22(21)28)23(17-34-26)24(32)30-16-18-7-6-14-29-15-18/h4-15,23,26H,16-17H2,1-3H3,(H,30,32)
InChi Info:
AuxInfo=1/1/N:1,3,4,30,31,22,21,29,32,7,9,6,10,23,25,19,14,20,8,5,28,33,13,16,26,11,2,34,24,18,12,17,27,15/E:(1,2,3)(10,11)(12,13)/rA:34cCCCCCCCCCCCNCCSCONCCCCCNCCOCCCCCCCl/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;s11s14;s13;d16;s16;s18;s19;s20;d21;s22;d23;d20s24;s12;d26;s26;s28;d29;s30;d31;d28s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28ClN3O2S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 13.2715 |
Area: | 699.147 |
Solvation: | -4.20721 |
Coulombic: | -47.3872 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 494.049 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.96 |
LogP (Chemaxon): | 5.22 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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