Chemical ID: 6897978

Cc1ccc(cc1)NC(=O)C(C)n2cnc3c(c2=O)c(c(s3)C(=O)OC(C)C)C
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue