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Chemical ID: 4702236

Chemical ID:

4702236

Name [?]:

2-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-thiazole-4-carboxamide

SMILES [?]:

c1cc(ccc1Cc2nc(cs2)C(=O)Nc3ccc(cc3)F)Cl

InChi [?]:

InChI=1/C17H12ClFN2OS/c18-12-3-1-11(2-4-12)9-16-21-15(10-23-16)17(22)20-14-7-5-13(19)6-8-14/h1-8,10H,9H2,(H,20,22)

InChi Info:

AuxInfo=1/1/N:1,5,2,4,18,20,17,21,7,11,6,3,19,16,10,8,13,23,22,15,9,14,12/E:(1,2)(3,4)(5,6)(7,8)/rA:23nCCCCCCCCNCCSCONCCCCCCFCl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d10;s8s11;s10;d13;s13;s15;s16;d17;s18;d19;d16s20;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₂ClFN₂OS
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9124
Area:	543.382
Solvation:	-2.67216
Coulombic:	-33.5501

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	346.807
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.06
LogP (Chemaxon):	4.64

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value