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Chemical ID: 4978481

Chemical ID:

4978481

Name [?]:

4-(4-ethoxy-3-fluoro-phenyl)thiazole-2-carbaldehyde

SMILES [?]:

CCOc1ccc(cc1F)c2csc(n2)C=O

InChi [?]:

InChI=1/C12H10FNO2S/c1-2-16-11-4-3-8(5-9(11)13)10-7-17-12(6-15)14-10/h3-7H,2H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,6,5,8,16,12,7,9,11,4,14,10,15,17,3,13/rA:17nCCOCCCCCCFCCSCNCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s7;d11;s12;s13;s11d14;s14;d16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₀FNO₂S
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	5.91451
Area:	427.766
Solvation:	-4.77965
Coulombic:	-24.3877

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	251.278
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.65
LogP (Chemaxon):	3.26

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