Chemical ID: 4614419

Cc1c(c(=O)n([nH]1)c2nc3ccccc3s2)C(=NCCCn4ccnc4)C
Chemical ID:
4614419
Name [?]:
2-benzothiazol-2-yl-4-[1-(3-imidazol-1-ylpropylimino)ethyl]-5-methyl-1H-pyrazol-3-one
SMILES [?]:
Cc1c(c(=O)n([nH]1)c2nc3ccccc3s2)C(=NCCCn4ccnc4)C
InChi [?]:
InChI=1/C19H20N6OS/c1-13(21-8-5-10-24-11-9-20-12-24)17-14(2)23-25(18(17)26)19-22-15-6-3-4-7-16(15)27-19/h3-4,6-7,9,11-12,23H,5,8,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:27,1,12,13,20,11,14,19,24,21,23,26,17,2,10,15,3,4,8,25,18,9,7,22,6,5,16/rA:27nCCCCONNCNCCCCCCSCNCCCNCCNCC/rB:s1;d2;s3;d4;s4;s2s6;s6;d8;s9;s10;d11;s12;d13;d10s14;s8s15;s3;w17;s18;s19;s20;s21;s22;d23;s24;s22d25;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H20N6OS
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:11.1263
Area:606.818
Solvation:-4.04415
Coulombic:-44.0252
Bond Count [?]
All:30
Single:21
Double:9
Rotors:6
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:380.468
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:1.98
LogP (Chemaxon):1.99

Name Annotations

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Descriptor Annotations

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