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Chemical ID: 4161546
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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