ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5589944

Chemical ID:

5589944

Name [?]:

3-allyl-4-(4-chlorophenyl)-N-phenyl-thiazol-2-amine

SMILES [?]:

C=CC[n+]1c(csc1Nc2ccccc2)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C18H15ClN2S/c1-2-12-21-17(14-8-10-15(19)11-9-14)13-22-18(21)20-16-6-4-3-5-7-16/h2-11,13H,1,12H2/p+1

InChi Info:

AuxInfo=1/5/N:1,2,13,12,14,11,15,17,21,18,20,3,6,16,19,10,5,8,22,9,4,7/E:(4,5)(6,7)(8,9)(10,11)/rA:22nCCCN+CCSCNCCCCCCCCCCCCCl/rB:d1;s2;s3;s4;d5;s6;d4s7;s8;s9;s10;d11;s12;d13;d10s14;s5;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₆ClN₂S+
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	-13.3091
Area:	512.246
Solvation:	-26.1152
Coulombic:	0.506638

Bond Count [?]

All:	24
Single:	15
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	327.852
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	6.03
LogP (Chemaxon):	1.39

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