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Chemical ID: 4978582

Chemical ID:

4978582

Name [?]:

4-(2-benzyloxyphenyl)thiazole-2-carbaldehyde

SMILES [?]:

c1ccc(cc1)COc2ccccc2c3csc(n3)C=O

InChi [?]:

InChI=1/C17H13NO2S/c19-10-17-18-15(12-21-17)14-8-4-5-9-16(14)20-11-13-6-2-1-3-7-13/h1-10,12H,11H2

InChi Info:

AuxInfo=1/0/N:1,2,6,12,11,3,5,13,10,20,7,16,4,14,15,9,18,19,21,8,17/E:(2,3)(6,7)/rA:21nCCCCCCCOCCCCCCCCSCNCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s14;d15;s16;s17;s15d18;s18;d20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₃NO₂S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.26248
Area:	490.779
Solvation:	-4.007
Coulombic:	-22.751

Bond Count [?]

All:	23
Single:	14
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	295.357
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.78
LogP (Chemaxon):	4.55

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