ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5528460

Chemical ID:

5528460

Name [?]:

2-[4-(4-fluorophenyl)thiazol-2-yl]sulfanyl-N-phenyl-acetamide

SMILES [?]:

c1ccc(cc1)NC(=O)CSc2nc(cs2)c3ccc(cc3)F

InChi [?]:

InChI=1/C17H13FN2OS2/c18-13-8-6-12(7-9-13)15-10-22-17(20-15)23-11-16(21)19-14-4-2-1-3-5-14/h1-10H,11H2,(H,19,21)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,18,22,19,21,15,10,17,20,4,14,8,12,23,7,13,9,16,11/E:(2,3)(4,5)(6,7)(8,9)/rA:23nCCCCCCNCOCSCNCCSCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;d12;s13;d14;s12s15;s14;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₃FN₂OS₂
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	9.73076
Area:	546.645
Solvation:	-3.93537
Coulombic:	-31.3085

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	344.428
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.87
LogP (Chemaxon):	4.94

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