Chemical ID: 6771142

CCOCCn1cnc2c(c1=O)c(c(s2)C(=O)Nc3nc(c(s3)C(=O)OCC)C)C
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

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Descriptor Annotations

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