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Chemical ID: 4349965
Chemical ID:
4349965
Name [?]:
methyl 4-[[2-(o-tolylamino)-4-oxo-thiazol-5-ylidene]methyl]benzoate
SMILES [?]:
Cc1ccccc1NC2=NC(=O)C(=Cc3ccc(cc3)C(=O)OC)S2
InChi [?]:
InChI=1/C19H16N2O3S/c1-12-5-3-4-6-15(12)20-19-21-17(22)16(25-19)11-13-7-9-14(10-8-13)18(23)24-2/h3-11H,1-2H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,24,4,5,3,6,16,20,17,19,14,2,15,18,7,13,11,21,9,8,10,12,22,23,25/E:(7,8)(9,10)/rA:25nCCCCCCCNCNCOCCCCCCCCCOOCS/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s18;d21;s21;s23;s9s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1674 |
Area: | 559.238 |
Solvation: | -2.81351 |
Coulombic: | -50.0286 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 352.408 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.52 |
LogP (Chemaxon): | 4.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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