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Chemical ID: 5139421
Chemical ID:
5139421
Name [?]:
2-(4-chloro-2-methyl-phenyl)imino-5-[(4-hydroxy-3-methoxy-phenyl)methylene]thiazolidin-4-one
SMILES [?]:
Cc1cc(ccc1N=C2NC(=O)C(=Cc3ccc(c(c3)OC)O)S2)Cl
InChi [?]:
InChI=1/C18H15ClN2O3S/c1-10-7-12(19)4-5-13(10)20-18-21-17(23)16(25-18)9-11-3-6-14(22)15(8-11)24-2/h3-9,22H,1-2H3,(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:1,22,16,5,6,17,3,20,14,2,15,4,7,18,19,13,11,9,25,8,10,23,12,21,24/rA:25nCCCCCCCNCNCOCCCCCCCCOCOSCl/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18;s9s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15ClN2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.7749 |
Area: | 571.598 |
Solvation: | -4.51505 |
Coulombic: | -52.0978 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 374.842 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.45 |
LogP (Chemaxon): | 4.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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