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Chemical ID: 5821333

Chemical ID:

5821333

Name [?]:

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

SMILES [?]:

Cc1nc(c(s1)CC(=O)O)c2ccc(cc2)Oc3ccccc3

InChi [?]:

InChI=1/C18H15NO3S/c1-12-19-18(16(23-12)11-17(20)21)13-7-9-15(10-8-13)22-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,21,20,22,19,23,12,16,13,15,7,2,11,18,14,5,8,4,3,9,10,17,6/E:(3,4)(5,6)(7,8)(9,10)(20,21)/rA:23nCCNCCSCCOOCCCCCCOCCCCCC/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s8;s4;s11;d12;s13;d14;d11s15;s14;s17;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₅NO₃S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	9.63964
Area:	516.462
Solvation:	-3.27191
Coulombic:	-39.9859

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	325.383
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.25
LogP (Chemaxon):	3.4

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