Chemical ID: 7066678

c1cc(c(c(c1)Cl)C=c2c(=O)n3c(s2)nc(n3)C=Cc4ccc(cc4)Cl)Cl
Chemical ID:
7066678
Name [?]:
3-[2-(4-chlorophenyl)vinyl]-7-[(2,6-dichlorophenyl)methylene]-6-thia-1,2,4-triazabicyclo[3.3.0]octa-2,4-dien-8-one
SMILES [?]:
c1cc(c(c(c1)Cl)C=c2c(=O)n3c(s2)nc(n3)C=Cc4ccc(cc4)Cl)Cl
InChi [?]:
InChI=1/C19H10Cl3N3OS/c20-12-7-4-11(5-8-12)6-9-17-23-19-25(24-17)18(26)16(27-19)10-13-14(21)2-1-3-15(13)22/h1-10H
InChi Info:
AuxInfo=1/0/N:1,2,6,21,25,19,22,24,18,8,20,23,4,3,5,9,16,10,13,26,27,7,15,17,12,11,14/E:(2,3)(4,5)(7,8)(14,15)(21,22)/rA:27nCCCCCCClCCCONCSNCNCCCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;s4;w8;s9;d10;s10;s12;s9s13;d13;s15;s12d16;s16;w18;s19;s20;d21;s22;d23;d20s24;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H10Cl3N3OS
All Atoms:37
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:13.4508
Area:622.861
Solvation:-2.12069
Coulombic:-27.2554
Bond Count [?]
All:30
Single:19
Double:11
Rotors:3
Chiral:2
Rigid Segments:4
Chemical Properties
Molecular Weight:434.726
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:5.99
LogP (Chemaxon):7.13

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Descriptor Annotations

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