ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4220901

Chemical ID:

4220901

Name [?]:

N-[(4-chlorophenyl)methyleneamino]-4-phenyl-thiazol-2-amine

SMILES [?]:

c1ccc(cc1)c2csc(n2)NN=Cc3ccc(cc3)Cl

InChi [?]:

InChI=1/C16H12ClN3S/c17-14-8-6-12(7-9-14)10-18-20-16-19-15(11-21-16)13-4-2-1-3-5-13/h1-11H,(H,19,20)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,16,20,17,19,14,8,15,4,18,7,10,21,13,11,12,9/E:(2,3)(4,5)(6,7)(8,9)/rA:21nCCCCCCCCSCNNNCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;s7d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₂ClN₃S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9549
Area:	519.77
Solvation:	-2.03939
Coulombic:	-19.4713

Bond Count [?]

All:	23
Single:	14
Double:	9
Rotors:	4
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	313.805
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.8
LogP (Chemaxon):	5.67

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