Chemical ID: 4703041

c1cc(ccc1c2c(n3ccsc3n2)C=NOCc4ccc(c(c4)Cl)Cl)Cl
Chemical ID:
4703041
Name [?]:
1-[7-(4-chlorophenyl)-4-thia-1,6-diazabicyclo[3.3.0]octa-2,5,7-trien-8-yl]-N-[(3,4-dichlorophenyl)methoxy]methanimine
SMILES [?]:
c1cc(ccc1c2c(n3ccsc3n2)C=NOCc4ccc(c(c4)Cl)Cl)Cl
InChi [?]:
InChI=1/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2
InChi Info:
AuxInfo=1/0/N:20,1,5,2,4,21,10,11,24,15,18,19,6,3,22,23,8,7,13,27,26,25,16,14,9,17,12/E:(2,3)(4,5)/rA:27nCCCCCCCCNCCSCNCNOCCCCCCCClClCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;d10;s11;s9s12;s7d13;s8;w15;s16;s17;s18;s19;d20;s21;d22;d19s23;s23;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H12Cl3N3OS
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:12.9201
Area:631.829
Solvation:-2.87563
Coulombic:-19.6728
Bond Count [?]
All:30
Single:20
Double:10
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:436.742
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:7.38
LogP (Chemaxon):6.53

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Descriptor Annotations

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