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Chemical ID: 6897978
Chemical ID:
6897978
Name [?]:
isopropyl 7-methyl-5-oxo-4-[1-(p-tolylcarbamoyl)ethyl]-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-triene-8-carboxylate
SMILES [?]:
Cc1ccc(cc1)NC(=O)C(C)n2cnc3c(c2=O)c(c(s3)C(=O)OC(C)C)C
InChi [?]:
InChI=1/C21H23N3O4S/c1-11(2)28-21(27)17-13(4)16-19(29-17)22-10-24(20(16)26)14(5)18(25)23-15-8-6-12(3)7-9-15/h6-11,14H,1-5H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:27,28,1,29,12,3,7,4,6,14,26,2,20,11,5,17,21,9,16,18,23,15,8,13,10,19,24,25,22/E:(1,2)(6,7)(8,9)/rA:29cCCCCCCCNCOCCNCNCCCOCCSCOOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s11;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s21;d23;s23;s25;s26;s26;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N3O4S |
All Atoms: | 52 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.3606 |
Area: | 638.993 |
Solvation: | -3.61426 |
Coulombic: | -62.6851 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 413.491 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.44 |
LogP (Chemaxon): | 3.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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