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Chemical ID: 6883279
Chemical ID:
6883279
Name [?]:
N-(3,4-dichlorophenyl)-2-(5-oxo-7-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-acetamide
SMILES [?]:
c1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)Nc4ccc(c(c4)Cl)Cl
InChi [?]:
InChI=1/C20H13Cl2N3O2S/c21-15-7-6-13(8-16(15)22)24-17(26)9-25-11-23-19-18(20(25)27)14(10-28-19)12-4-2-1-3-5-12/h1-8,10-11H,9H2,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,22,23,26,17,8,15,4,21,7,24,25,18,11,10,12,28,27,16,20,14,19,13,9/E:(2,3)(4,5)/rA:28nCCCCCCCCSCCCONCNCCONCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;s7d10;s11;d12;s12;s14;s10d15;s14;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H13Cl2N3O2S |
All Atoms: | 41 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5895 |
Area: | 613.089 |
Solvation: | -3.73776 |
Coulombic: | -43.9351 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 430.308 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.03 |
LogP (Chemaxon): | 4.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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