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Chemical ID: 4707504

Chemical ID:

4707504

Name [?]:

methyl 2-(2,4-diphenylthiazol-5-yl)acetate

SMILES [?]:

COC(=O)Cc1c(nc(s1)c2ccccc2)c3ccccc3

InChi [?]:

InChI=1/C18H15NO2S/c1-21-16(20)12-15-17(13-8-4-2-5-9-13)19-18(22-15)14-10-6-3-7-11-14/h2-11H,12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,20,14,19,21,13,15,18,22,12,16,5,17,11,6,3,7,9,8,4,2,10/E:(4,5)(6,7)(8,9)(10,11)/rA:22nCOCOCCCNCSCCCCCCCCCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;s6s9;s9;s11;d12;s13;d14;d11s15;s7;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₅NO₂S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2008
Area:	507.62
Solvation:	-2.48971
Coulombic:	-26.8078

Bond Count [?]

All:	24
Single:	15
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	309.383
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.77
LogP (Chemaxon):	4.18

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