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Chemical ID: 7141123
Chemical ID:
7141123
Name [?]:
2-(3-chloro-4-fluoro-phenyl)imino-5-[(4-hydroxy-3-methoxy-phenyl)methylene]thiazolidin-4-one
SMILES [?]:
COc1cc(ccc1O)C=C2C(=O)NC(=Nc3ccc(c(c3)Cl)F)S2
InChi [?]:
InChI=1/C17H12ClFN2O3S/c1-24-14-6-9(2-5-13(14)22)7-15-16(23)21-17(25-15)20-10-3-4-12(19)11(18)8-10/h2-8,22H,1H3,(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:1,6,18,19,7,4,10,22,5,17,21,20,8,3,11,12,15,23,24,16,14,9,13,2,25/rA:25nCOCCCCCCOCCCONCNCCCCCCClFS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;w10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s21;s20;s11s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12ClFN2O3S |
All Atoms: | 37 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.41936 |
Area: | 557.984 |
Solvation: | -5.53024 |
Coulombic: | -54.8203 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 378.806 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.38 |
LogP (Chemaxon): | 4.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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