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Chemical ID: 6546563

Chemical ID:

6546563

Name [?]:

4-[4-(4-methoxyphenyl)thiazol-2-yl]phenol

SMILES [?]:

COc1ccc(cc1)c2csc(n2)c3ccc(cc3)O

InChi [?]:

InChI=1/C16H13NO2S/c1-19-14-8-4-11(5-9-14)15-10-20-16(17-15)12-2-6-13(18)7-3-12/h2-10,18H,1H3

InChi Info:

AuxInfo=1/0/N:1,15,19,5,7,16,18,4,8,10,6,14,17,3,9,12,13,20,2,11/E:(2,3)(4,5)(6,7)(8,9)/rA:20nCOCCCCCCCCSCNCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₃NO₂S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	8.58495
Area:	480.719
Solvation:	-3.43303
Coulombic:	-30.8925

Bond Count [?]

All:	22
Single:	14
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	283.346
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.9
LogP (Chemaxon):	4.24

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value