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Chemical ID: 6883300
Chemical ID:
6883300
Name [?]:
4-[(5-chloro-2-methyl-phenyl)carbamoylmethyl]-7-methyl-5-oxo-N-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-triene-8-carboxamide
SMILES [?]:
Cc1ccc(cc1NC(=O)Cn2cnc3c(c2=O)c(c(s3)C(=O)Nc4ccccc4)C)Cl
InChi [?]:
InChI=1/C23H19ClN4O3S/c1-13-8-9-15(24)10-17(13)27-18(29)11-28-12-25-22-19(23(28)31)14(2)20(32-22)21(30)26-16-6-4-3-5-7-16/h3-10,12H,11H2,1-2H3,(H,26,30)(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,31,28,27,29,26,30,3,4,6,11,13,2,19,5,25,7,9,16,20,22,15,17,32,14,24,8,12,10,23,18,21/E:(4,5)(6,7)/rA:32nCCCCCCCNCOCNCNCCCOCCSCONCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s12s16;d17;s16;d19;s15s20;s20;d22;s22;s24;s25;d26;s27;d28;d25s29;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19ClN4O3S |
All Atoms: | 51 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7874 |
Area: | 684.594 |
Solvation: | -4.32747 |
Coulombic: | -64.1874 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 466.941 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.48 |
LogP (Chemaxon): | 3.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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