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Chemical ID: 7254943

Chemical ID:

7254943

Name [?]:

4-(3,4-dimethoxyphenyl)-2-phenyl-thiazole

SMILES [?]:

COc1ccc(cc1OC)c2csc(n2)c3ccccc3

InChi [?]:

InChI=1/C17H15NO2S/c1-19-15-9-8-13(10-16(15)20-2)14-11-21-17(18-14)12-6-4-3-5-7-12/h3-11H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,10,19,18,20,17,21,5,4,7,12,16,6,11,3,8,14,15,2,9,13/E:(4,5)(6,7)/rA:21nCOCCCCCCOCCCSCNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;s13;s11d14;s14;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₅NO₂S
All Atoms:	36
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	7.79142
Area:	496.033
Solvation:	-4.6094
Coulombic:	-22.1383

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	297.373
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.96
LogP (Chemaxon):	4.27

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