Chemical ID: 7408083

CN1CCCc2c1ccc(c2)C=C3C(=O)N(C(=S)S3)CCCC(=O)O
Chemical ID:
7408083
Name [?]:
4-[5-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]butanoic acid
SMILES [?]:
CN1CCCc2c1ccc(c2)C=C3C(=O)N(C(=S)S3)CCCC(=O)O
InChi [?]:
InChI=1/C18H20N2O3S2/c1-19-8-2-4-13-10-12(6-7-14(13)19)11-15-17(23)20(18(24)25-15)9-3-5-16(21)22/h6-7,10-11H,2-5,8-9H2,1H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,4,21,5,22,9,8,3,20,11,12,10,6,7,13,23,14,17,2,16,24,25,15,18,19/E:(21,22)/rA:25cCNCCCCCCCCCCCCONCSSCCCCOO/rB:s1;s2;s3;s4;s5;s2s6;d7;s8;d9;d6s10;s10;w12;s13;d14;s14;s16;d17;s13s17;s16;s20;s21;s22;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H20N2O3S2
All Atoms:45
Heavy Atoms:25
Chiral Atoms:1
ZAP Information [?]
Total:10.979
Area:578.041
Solvation:-3.47199
Coulombic:-50.3128
Bond Count [?]
All:27
Single:20
Double:7
Rotors:5
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:376.495
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.14
LogP (Chemaxon):2.42

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue