ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6636625

Chemical ID:

6636625

Name [?]:

N-[(4-fluorophenyl)methyleneamino]-4-(p-tolyl)-3H-thiazol-2-imine

SMILES [?]:

Cc1ccc(cc1)c2csc(=NN=Cc3ccc(cc3)F)[nH]2

InChi [?]:

InChI=1/C17H14FN3S/c1-12-2-6-14(7-3-12)16-11-22-17(20-16)21-19-10-13-4-8-15(18)9-5-13/h2-11H,1H3,(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,3,7,16,20,4,6,17,19,14,9,2,15,5,18,8,11,21,13,22,12,10/E:(2,3)(4,5)(6,7)(8,9)/rA:22nCCCCCCCCCSCNNCCCCCCCFN/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;w11;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;s8s11;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₄FN₃S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	10.1202
Area:	510.765
Solvation:	-2.64896
Coulombic:	-22.0337

Bond Count [?]

All:	24
Single:	15
Double:	9
Rotors:	3
Chiral:	2
Rigid Segments:	4

Chemical Properties

Molecular Weight:	311.378
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	6.41
LogP (Chemaxon):	4.49

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