ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5191175

Chemical ID:

5191175

Name [?]:

4-chloro-N-[5-[(2-fluorophenyl)methyl]thiazol-2-yl]-butanamide

SMILES [?]:

c1ccc(c(c1)Cc2cnc(s2)NC(=O)CCCCl)F

InChi [?]:

InChI=1/C14H14ClFN2OS/c15-7-3-6-13(19)18-14-17-9-11(20-14)8-10-4-1-2-5-12(10)16/h1-2,4-5,9H,3,6-8H2,(H,17,18,19)

InChi Info:

AuxInfo=1/1/N:1,2,17,6,3,16,18,7,9,5,8,4,14,11,19,20,10,13,15,12/rA:20nCCCCCCCCCNCSNCOCCCClF/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₄ClFN₂OS
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	8.49684
Area:	512.438
Solvation:	-4.3141
Coulombic:	-29.0786

Bond Count [?]

All:	21
Single:	15
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	312.791
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.34
LogP (Chemaxon):	3.48

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value