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Chemical ID: 4978272

Chemical ID:

4978272

Name [?]:

4-(5-ethyl-2-methoxy-phenyl)thiazole-2-carbaldehyde

SMILES [?]:

CCc1ccc(c(c1)c2csc(n2)C=O)OC

InChi [?]:

InChI=1/C13H13NO2S/c1-3-9-4-5-12(16-2)10(6-9)11-8-17-13(7-15)14-11/h4-8H,3H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,17,2,4,5,8,14,10,3,7,9,6,12,13,15,16,11/rA:17nCCCCCCCCCCSCNCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s10;s11;s9d12;s12;d14;s6;s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃NO₂S
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.05819
Area:	431.861
Solvation:	-3.73835
Coulombic:	-20.7298

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	247.314
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.97
LogP (Chemaxon):	3.64

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