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Chemical ID: 7466801

Chemical ID:

7466801

Name [?]:

2-(4-ethoxyphenyl)-4-methyl-thiazole-5-carboxylic acid

SMILES [?]:

CCOc1ccc(cc1)c2nc(c(s2)C(=O)O)C

InChi [?]:

InChI=1/C13H13NO3S/c1-3-17-10-6-4-9(5-7-10)12-14-8(2)11(18-12)13(15)16/h4-7H,3H2,1-2H3,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,18,2,6,8,5,9,12,7,4,13,10,15,11,16,17,3,14/E:(4,5)(6,7)(15,16)/rA:18nCCOCCCCCCCNCCSCOOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;d12;s10s13;s13;d15;s15;s12;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃NO₃S
All Atoms:	31
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.51045
Area:	456.441
Solvation:	-2.90057
Coulombic:	-40.8803

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	263.313
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.22
LogP (Chemaxon):	2.21

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