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Chemical ID: 5511068

Chemical ID:

5511068

Name [?]:

2-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-thiazole

SMILES [?]:

c1ccc(c(c1)CSc2nc(cs2)c3ccc(cc3)F)Cl

InChi [?]:

InChI=1/C16H11ClFNS2/c17-14-4-2-1-3-12(14)9-20-16-19-15(10-21-16)11-5-7-13(18)8-6-11/h1-8,10H,9H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,15,19,16,18,7,12,14,5,17,4,11,9,21,20,10,8,13/E:(5,6)(7,8)/rA:21nCCCCCCCSCNCCSCCCCCCFCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;s9s12;s11;s14;d15;s16;d17;d14s18;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₁ClFNS₂
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	10.569
Area:	517.227
Solvation:	-2.36162
Coulombic:	-13.6167

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	335.848
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	5.46
LogP (Chemaxon):	6.37

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