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Chemical ID: 6034002

Chemical ID:

6034002

Name [?]:

1-[2-(4-fluorophenyl)thiazolidin-3-yl]-2-(4-methoxyphenyl)-ethanone

SMILES [?]:

COc1ccc(cc1)CC(=O)N2CCSC2c3ccc(cc3)F

InChi [?]:

InChI=1/C18H18FNO2S/c1-22-16-8-2-13(3-9-16)12-17(21)20-10-11-23-18(20)14-4-6-15(19)7-5-14/h2-9,18H,10-12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,5,7,18,22,19,21,4,8,13,14,9,6,17,20,3,10,16,23,12,11,2,15/E:(2,3)(4,5)(6,7)(8,9)/rA:23cCOCCCCCCCCONCCSCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;s12s15;s16;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈FNO₂S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	1

ZAP Information [?]

Total:	7.89918
Area:	518.031
Solvation:	-5.0516
Coulombic:	-28.7233

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	331.405
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.67
LogP (Chemaxon):	3.5

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