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Chemical ID: 6469145
Chemical ID:
6469145
Name [?]:
methyl 4-[[2-(3-chloro-2-methyl-phenyl)imino-3-ethyl-4-oxo-thiazolidin-5-ylidene]methyl]benzoate
SMILES [?]:
CCN1C(=O)C(=Cc2ccc(cc2)C(=O)OC)SC1=Nc3cccc(c3C)Cl
InChi [?]:
InChI=1/C21H19ClN2O3S/c1-4-24-19(25)18(12-14-8-10-15(11-9-14)20(26)27-3)28-21(24)23-17-7-5-6-16(22)13(17)2/h5-12H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,17,2,23,24,22,9,13,10,12,7,26,8,11,25,21,6,4,14,19,28,20,3,5,15,16,18/E:(8,9)(10,11)/rA:28nCCNCOCCCCCCCCCOOCSCNCCCCCCCCl/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s11;d14;s14;s16;s6;s3s18;w19;s20;s21;d22;s23;d24;d21s25;s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19ClN2O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4519 |
Area: | 605.736 |
Solvation: | -2.69152 |
Coulombic: | -45.9984 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 414.906 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.44 |
LogP (Chemaxon): | 5.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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