ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5779782

Chemical ID:

5779782

Name [?]:

4-(4-chlorophenyl)-5-ethyl-3H-thiazol-2-imine

SMILES [?]:

CCc1c([nH]c(=N)s1)c2ccc(cc2)Cl

InChi [?]:

InChI=1/C11H11ClN2S/c1-2-9-10(14-11(13)15-9)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3,(H2,13,14)

InChi Info:

AuxInfo=1/1/N:1,2,10,14,11,13,9,12,3,4,6,15,7,5,8/E:(3,4)(5,6)/rA:15nCCCCNCNSCCCCCCCl/rB:s1;s2;d3;s4;s5;w6;s3s6;s4;s9;d10;s11;d12;d9s13;s12;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₁ClN₂S
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	0

ZAP Information [?]

Total:	9.00574
Area:	411.043
Solvation:	-1.27033
Coulombic:	-25.6396

Bond Count [?]

All:	16
Single:	11
Double:	5
Rotors:	2
Chiral:	1
Rigid Segments:	3

Chemical Properties

Molecular Weight:	238.737
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	3.92
LogP (Chemaxon):	3.51

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value