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Chemical ID: 4466857
Chemical ID:
4466857
Name [?]:
ethyl 4-[2-[[4-allyl-5-(2-amino-4-methyl-thiazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]aminobenzoate
SMILES [?]:
CCOC(=O)c1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)c3c(nc(s3)N)C
InChi [?]:
InChI=1/C20H22N6O3S2/c1-4-10-26-17(16-12(3)22-19(21)31-16)24-25-20(26)30-11-15(27)23-14-8-6-13(7-9-14)18(28)29-5-2/h4,6-9H,1,5,10-11H2,2-3H3,(H2,21,22)(H,23,27)
InChi Info:
AuxInfo=1/1/N:24,1,31,23,2,7,11,8,10,22,15,26,6,9,13,25,20,4,28,17,30,27,12,19,18,21,14,5,3,16,29/E:(6,7)(8,9)/rA:31nCCOCOCCCCCCNCOCSCNNCNCCCCCNCSNC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;d17;s18;d19;s17s20;s21;s22;d23;s20;d25;s26;d27;s25s28;s28;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N6O3S2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.8325 |
Area: | 708.885 |
Solvation: | -3.8896 |
Coulombic: | -75.5314 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 458.559 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 3.4 |
LogP (Chemaxon): | 2.32 |
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
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