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Chemical ID: 4851917
Chemical ID:
4851917
Name [?]:
ethyl 4-[5-[(4-chlorophenyl)methylene]-3-methyl-4-oxo-thiazolidin-2-ylidene]aminobenzoate
SMILES [?]:
CCOC(=O)c1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc(cc3)Cl)S2)C
InChi [?]:
InChI=1/C20H17ClN2O3S/c1-3-26-19(25)14-6-10-16(11-7-14)22-20-23(2)18(24)17(27-20)12-13-4-8-15(21)9-5-13/h4-12H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,2,20,24,7,11,21,23,8,10,18,19,6,22,9,17,15,4,13,25,12,14,16,5,3,26/E:(4,5)(6,7)(8,9)(10,11)/rA:27nCCOCOCCCCCCNCNCOCCCCCCCCClSC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;d15;s15;w17;s18;s19;d20;s21;d22;d19s23;s22;s13s17;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17ClN2O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5711 |
Area: | 609.806 |
Solvation: | -2.67408 |
Coulombic: | -45.888 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 400.879 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.22 |
LogP (Chemaxon): | 5.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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