ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7027012

Chemical ID:

7027012

Name [?]:

4-(4-chlorophenyl)-N-phenyl-3-tert-butyl-thiazol-2-imine

SMILES [?]:

CC(C)(C)n1c(csc1=Nc2ccccc2)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C19H19ClN2S/c1-19(2,3)22-17(14-9-11-15(20)12-10-14)13-23-18(22)21-16-7-5-4-6-8-16/h4-13H,1-3H3

InChi Info:

AuxInfo=1/0/N:1,3,4,14,13,15,12,16,18,22,19,21,7,17,20,11,6,9,2,23,10,5,8/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/rA:23nCCCCNCCSCNCCCCCCCCCCCCCl/rB:s1;s2;s2;s2;s5;d6;s7;s5s8;w9;s10;s11;d12;s13;d14;d11s15;s6;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₉ClN₂S
All Atoms:	42
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	11.1282
Area:	500.396
Solvation:	-1.38167
Coulombic:	-16.7536

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	3
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	342.886
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	6.67
LogP (Chemaxon):	6.48

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value