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Chemical ID: 6463686
Chemical ID:
6463686
Name [?]:
methyl 4-[[2-(4-chlorophenyl)imino-3-methyl-4-oxo-thiazolidin-5-ylidene]methyl]benzoate
SMILES [?]:
CN1C(=O)C(=Cc2ccc(cc2)C(=O)OC)SC1=Nc3ccc(cc3)Cl
InChi [?]:
InChI=1/C19H15ClN2O3S/c1-22-17(23)16(11-12-3-5-13(6-4-12)18(24)25-2)26-19(22)21-15-9-7-14(20)8-10-15/h3-11H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,8,12,9,11,22,24,21,25,6,7,10,23,20,5,3,13,18,26,19,2,4,14,15,17/E:(3,4)(5,6)(7,8)(9,10)/rA:26nCNCOCCCCCCCCCOOCSCNCCCCCCCl/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;s15;s5;s2s17;w18;s19;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15ClN2O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6728 |
Area: | 581.676 |
Solvation: | -2.86912 |
Coulombic: | -45.5457 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 386.853 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.79 |
LogP (Chemaxon): | 4.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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