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Chemical ID: 7974685

Chemical ID:

7974685

Name [?]:

4-[[4-(2-methoxyphenyl)thiazol-2-yl]methoxy]benzoic acid

SMILES [?]:

COc1ccccc1c2csc(n2)COc3ccc(cc3)C(=O)O

InChi [?]:

InChI=1/C18H15NO4S/c1-22-16-5-3-2-4-14(16)15-11-24-17(19-15)10-23-13-8-6-12(7-9-13)18(20)21/h2-9,11H,10H2,1H3,(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,6,5,7,4,18,20,17,21,14,10,19,16,8,9,3,12,22,13,23,24,2,15,11/E:(6,7)(8,9)(20,21)/rA:24nCOCCCCCCCCSCNCOCCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s10;s11;s9d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;/rC:-.0173,1.4248,.0099;.0021,-.0041,.002;-1.2933,-.4145,.0122;-2.3178,.5179,.0212;-3.6351,.0993,.0321;-3.9386,-1.2506,.034;-2.9275,-2.1903,.025;-1.5968,-1.7791,.0078;-.5063,-2.7848,-.0019;-.7824,-4.1256,.0005;.8714,-4.802,-.0149;1.7344,-3.2956,-.0228;.7643,-2.4139,-.0188;3.223,-3.0608,-.0365;3.706,-2.9873,1.3063;5.0444,-2.7761,1.2307;5.6603,-2.6707,-.011;7.0179,-2.4564,-.0922;7.777,-2.3448,1.0763;7.1536,-2.4514,2.323;5.7946,-2.66,2.3953;9.2315,-2.1158,.9941;9.7717,-2.0239,-.0903;9.9614,-2.0086,2.1217;

Chemical Details

Atom Count

Formula:	C₁₈H₁₅NO₄S
All Atoms:	39
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	8.33224
Area:	552.785
Solvation:	-5.4874
Coulombic:	-48.107

Bond Count [?]

All:	41
Single:	32
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	341.382
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.65
LogP (Chemaxon):	3.53

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