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Chemical ID: 4978196

Chemical ID:

4978196

Name [?]:

4-(2-methoxy-4,5-dimethyl-phenyl)thiazole-2-carbaldehyde

SMILES [?]:

Cc1cc(c(cc1C)OC)c2csc(n2)C=O

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,8,10,3,6,16,12,2,7,4,11,5,14,15,17,9,13/rA:17nCCCCCCCCOCCCSCNCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s4;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:	6.90616
Area:	426.743
Solvation:	-3.76242
Coulombic:	-20.1736

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	247.314
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.94
LogP (Chemaxon):	3.71

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