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Chemical ID: 4978373

Chemical ID:

4978373

Name [?]:

4-(3-ethyl-4-methoxy-phenyl)thiazole-2-carbaldehyde

SMILES [?]:

CCc1cc(ccc1OC)c2csc(n2)C=O

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,10,2,6,7,4,16,12,3,5,11,8,14,15,17,9,13/rA:17nCCCCCCCCOCCCSCNCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s5;d11;s12;s13;s11d14;s14;d16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	7.28592
Area:	435.772
Solvation:	-3.60839
Coulombic:	-21.1903

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:	2.76
LogP (Chemaxon):	3.64

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