Chemical ID: 6469295

Cc1ccc(c(c1)N=C2N(C(=O)C(=Cc3ccc(cc3)C(=O)OC)S2)C)C
Chemical ID:
6469295
Name [?]:
methyl 4-[[2-(2,5-dimethylphenyl)imino-3-methyl-4-oxo-thiazolidin-5-ylidene]methyl]benzoate
SMILES [?]:
Cc1ccc(c(c1)N=C2N(C(=O)C(=Cc3ccc(cc3)C(=O)OC)S2)C)C
InChi [?]:
InChI=1/C21H20N2O3S/c1-13-5-6-14(2)17(11-13)22-21-23(3)19(24)18(27-21)12-15-7-9-16(10-8-15)20(25)26-4/h5-12H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,27,26,24,3,4,16,20,17,19,7,14,2,5,15,18,6,13,11,21,9,8,10,12,22,23,25/E:(7,8)(9,10)/rA:27nCCCCCCCNCNCOCCCCCCCCCOOCSCC/rB:s1;s2;d3;s4;d5;d2s6;s6;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s18;d21;s21;s23;s9s13;s10;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20N2O3S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:11.9709
Area:587.519
Solvation:-2.71704
Coulombic:-45.5072
Bond Count [?]
All:29
Single:19
Double:10
Rotors:4
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:380.461
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:3.83
LogP (Chemaxon):5.08

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Descriptor Annotations

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