Chemical ID: 7140894

COC(=O)c1ccc(cc1)C=C2C(=O)NC(=Nc3cccc4c3cccc4)S2
Chemical ID:
7140894
Name [?]:
methyl 4-[[2-(1-naphthylimino)-4-oxo-thiazolidin-5-ylidene]methyl]benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)C=C2C(=O)NC(=Nc3cccc4c3cccc4)S2
InChi [?]:
InChI=1/C22H16N2O3S/c1-27-21(26)16-11-9-14(10-12-16)13-19-20(25)24-22(28-19)23-18-8-4-6-15-5-2-3-7-17(15)18/h2-13H,1H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,26,25,20,27,21,24,19,7,9,6,10,11,8,22,5,23,18,12,13,3,16,17,15,14,4,2,28/E:(9,10)(11,12)/rA:28nCOCOCCCCCCCCCONCNCCCCCCCCCCS/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;w11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s23;d24;s25;s22d26;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H16N2O3S
All Atoms:44
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.1305
Area:602.585
Solvation:-2.93409
Coulombic:-50.7924
Bond Count [?]
All:31
Single:19
Double:12
Rotors:4
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:388.44
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.29
LogP (Chemaxon):4.9

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Descriptor Annotations

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