Chemical ID: 4809561

Cc1cc(c(n1c2cc(cc(c2)Cl)Cl)C)C=C3C(=N)N4C(=CSC4=NC3=O)C
Chemical ID:
4809561
Name [?]:
3-[[1-(3,5-dichlorophenyl)-2,5-dimethyl-pyrrol-3-yl]methylene]-2-imino-9-methyl-7-thia-1,5-diazabicyclo[4.3.0]nona-5,8-dien-4-one
SMILES [?]:
Cc1cc(c(n1c2cc(cc(c2)Cl)Cl)C)C=C3C(=N)N4C(=CSC4=NC3=O)C
InChi [?]:
InChI=1/C20H16Cl2N4OS/c1-10-4-13(12(3)25(10)16-7-14(21)6-15(22)8-16)5-17-18(23)26-11(2)9-28-20(26)24-19(17)27/h4-9,23H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,15,3,16,10,8,12,22,2,21,5,4,9,11,7,17,18,26,24,14,13,19,25,6,20,27,23/E:(7,8)(14,15)(21,22)/rA:28nCCCCCNCCCCCCClClCCCCNNCCSCNCOC/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s11;s9;s5;s4;w16;s17;w18;s18;s20;d21;s22;s20s23;d24;s17s25;d26;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H16Cl2N4OS
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:13.0105
Area:613.094
Solvation:-2.31681
Coulombic:-39.8625
Bond Count [?]
All:31
Single:21
Double:10
Rotors:2
Chiral:2
Rigid Segments:3
Chemical Properties
Molecular Weight:431.339
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:5.52
LogP (Chemaxon):4.14

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Descriptor Annotations

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