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Chemical ID: 5821355

Chemical ID:

5821355

Name [?]:

2-[4-(2,4-dimethylphenyl)-2-methyl-thiazol-5-yl]acetic acid

SMILES [?]:

Cc1ccc(c(c1)C)c2c(sc(n2)C)CC(=O)O

InChi [?]:

InChI=1/C14H15NO2S/c1-8-4-5-11(9(2)6-8)14-12(7-13(16)17)18-10(3)15-14/h4-6H,7H2,1-3H3,(H,16,17)

InChi Info:

AuxInfo=1/1/N:1,8,14,3,4,7,15,2,6,12,5,10,16,9,13,17,18,11/E:(16,17)/rA:18nCCCCCCCCCCSCNCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;d9;s10;s11;s9d12;s12;s10;s15;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₅NO₂S
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.65687
Area:	439.354
Solvation:	-2.32698
Coulombic:	-31.4852

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	261.34
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.64
LogP (Chemaxon):	3.07

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