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Chemical ID: 6767103
Chemical ID:
6767103
Name [?]:
ethyl 4-methyl-2-[(7-methyl-5-oxo-4-propyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-8-yl)carbonylamino]thiazole-5-carboxylate
SMILES [?]:
CCCn1cnc2c(c1=O)c(c(s2)C(=O)Nc3nc(c(s3)C(=O)OCC)C)C
InChi [?]:
InChI=1/C18H20N4O4S2/c1-5-7-22-8-19-15-11(16(22)24)9(3)12(27-15)14(23)21-18-20-10(4)13(28-18)17(25)26-6-2/h8H,5-7H2,1-4H3,(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:1,26,28,27,2,25,3,5,11,19,8,12,20,14,7,9,22,17,6,18,16,4,15,10,23,24,13,21/rA:28nCCCNCNCCCOCCSCONCNCCSCOOCCCC/rB:s1;s2;s3;s4;d5;s6;d7;s4s8;d9;s8;d11;s7s12;s12;d14;s14;s16;d17;s18;d19;s17s20;s20;d22;s22;s24;s25;s19;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20N4O4S2 |
All Atoms: | 48 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4413 |
Area: | 631.704 |
Solvation: | -3.35132 |
Coulombic: | -67.9937 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 420.508 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.74 |
LogP (Chemaxon): | 2.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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