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Chemical ID: 6771142
Chemical ID:
6771142
Name [?]:
ethyl 2-[[4-(2-ethoxyethyl)-7-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-8-yl]carbonylamino]-4-methyl-thiazole-5-carboxylate
SMILES [?]:
CCOCCn1cnc2c(c1=O)c(c(s2)C(=O)Nc3nc(c(s3)C(=O)OCC)C)C
InChi [?]:
InChI=1/C19H22N4O5S2/c1-5-27-8-7-23-9-20-16-12(17(23)25)10(3)13(29-16)15(24)22-19-21-11(4)14(30-19)18(26)28-6-2/h9H,5-8H2,1-4H3,(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,28,30,29,2,27,5,4,7,13,21,10,14,22,16,9,11,24,19,8,20,18,6,17,12,25,3,26,15,23/rA:30nCCOCCNCNCCCOCCSCONCNCCSCOOCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;s6s10;d11;s10;d13;s9s14;s14;d16;s16;s18;d19;s20;d21;s19s22;s22;d24;s24;s26;s27;s21;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22N4O5S2 |
All Atoms: | 52 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4871 |
Area: | 677.465 |
Solvation: | -4.4495 |
Coulombic: | -75.4364 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 450.534 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 0.19 |
LogP (Chemaxon): | 1.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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