ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5871273

Chemical ID:

5871273

Name [?]:

5-(chloromethyl)-2-(4-chlorophenyl)-4-methyl-thiazole

SMILES [?]:

Cc1c(sc(n1)c2ccc(cc2)Cl)CCl

InChi [?]:

InChI=1/C11H9Cl2NS/c1-7-10(6-12)15-11(14-7)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3

InChi Info:

AuxInfo=1/0/N:1,8,12,9,11,14,2,7,10,3,5,15,13,6,4/E:(2,3)(4,5)/rA:15nCCCSCNCCCCCCClCCl/rB:s1;d2;s3;s4;s2d5;s5;s7;d8;s9;d10;d7s11;s10;s3;s14;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₉Cl₂NS
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	0

ZAP Information [?]

Total:	9.50988
Area:	431.353
Solvation:	-1.27393
Coulombic:	-7.75942

Bond Count [?]

All:	16
Single:	11
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	258.167
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	3.39
LogP (Chemaxon):	3.74

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value