Chemical ID: 4161546

Cc1cccc(c1)NC(=O)Cn2cnc3c(c2=O)c(c(s3)C(=O)OC(C)C)C
Chemical ID:
4161546
Name [?]:
isopropyl 7-methyl-4-(m-tolylcarbamoylmethyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-triene-8-carboxylate
SMILES [?]:
Cc1cccc(c1)NC(=O)Cn2cnc3c(c2=O)c(c(s3)C(=O)OC(C)C)C
InChi [?]:
InChI=1/C20H21N3O4S/c1-11(2)27-20(26)17-13(4)16-18(28-17)21-10-23(19(16)25)9-15(24)22-14-7-5-6-12(3)8-14/h5-8,10-11H,9H2,1-4H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:26,27,1,28,4,3,5,7,11,13,25,2,19,6,9,16,20,15,17,22,14,8,12,10,18,23,24,21/E:(1,2)/rA:28nCCCCCCCNCOCNCNCCCOCCSCOOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;d13;s14;d15;s12s16;d17;s16;d19;s15s20;s20;d22;s22;s24;s25;s25;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21N3O4S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.3375
Area:621.542
Solvation:-4.20101
Coulombic:-61.5597
Bond Count [?]
All:30
Single:21
Double:9
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:399.465
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:1.92
LogP (Chemaxon):3.03

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