Chemical ID: 7027466

CCCCc1ccc(cc1)CC2C(=O)NC(=Nc3ccccn3)S2
Chemical ID:
7027466
Name [?]:
5-[(4-butylphenyl)methyl]-2-(2-pyridylimino)thiazolidin-4-one
SMILES [?]:
CCCCc1ccc(cc1)CC2C(=O)NC(=Nc3ccccn3)S2
InChi [?]:
InChI=1/C19H21N3OS/c1-2-3-6-14-8-10-15(11-9-14)13-16-18(23)22-19(24-16)21-17-7-4-5-12-20-17/h4-5,7-12,16H,2-3,6,13H2,1H3,(H,20,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,3,20,21,4,19,6,10,7,9,22,11,5,8,12,18,13,16,23,17,15,14,24/E:(8,9)(10,11)/rA:24cCCCCCCCCCCCCCONCNCCCCCNS/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H21N3OS
All Atoms:45
Heavy Atoms:24
Chiral Atoms:1
ZAP Information [?]
Total:12.1
Area:572.773
Solvation:-2.21929
Coulombic:-35.0073
Bond Count [?]
All:26
Single:18
Double:8
Rotors:6
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:339.456
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.2
LogP (Chemaxon):5.44

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Descriptor Annotations

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