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Chemical ID: 7466951

CC(C)(c1ccccc1)c2ccc(cc2)OCc3ccc(cc3)c4nc(cs4)CC(=O)O

Chemical ID:

7466951

Name [?]:

2-[2-[4-[[4-(1-methyl-1-phenyl-ethyl)phenoxy]methyl]phenyl]thiazol-4-yl]acetic acid

SMILES [?]:

CC(C)(c1ccccc1)c2ccc(cc2)OCc3ccc(cc3)c4nc(cs4)CC(=O)O

InChi [?]:

InChI=1/C27H25NO3S/c1-27(2,21-6-4-3-5-7-21)22-12-14-24(15-13-22)31-17-19-8-10-20(11-9-19)26-28-23(18-32-26)16-25(29)30/h3-15,18H,16-17H2,1-2H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,3,7,6,8,5,9,19,23,20,22,11,15,12,14,29,17,27,18,21,4,10,26,13,30,24,2,25,31,32,16,28/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(29,30)/rA:32nCCCCCCCCCCCCCCCOCCCCCCCCNCCSCCOO/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s2;s10;d11;s12;d13;d10s14;s13;s16;s17;s18;d19;s20;d21;d18s22;s21;d24;s25;d26;s24s27;s26;s29;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₅NO₃S
All Atoms:	57
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.702
Area:	700.569
Solvation:	-4.8122
Coulombic:	-42.3845

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	443.558
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.82
LogP (Chemaxon):	7.24

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value