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Chemical ID: 7408083
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
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Experimental Annotations
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Descriptor Annotations
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