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Chemical ID: 4388965

Chemical ID:

4388965

Name [?]:

4-benzo[1,3]dioxol-5-yl-2-phenyl-thiazole

SMILES [?]:

c1ccc(cc1)c2nc(cs2)c3ccc4c(c3)OCO4

InChi [?]:

InChI=1/C16H11NO2S/c1-2-4-11(5-3-1)16-17-13(9-20-16)12-6-7-14-15(8-12)19-10-18-14/h1-9H,10H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,13,14,17,10,19,4,12,9,15,16,7,8,20,18,11/E:(2,3)(4,5)/rA:20nCCCCCCCNCCSCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s9;s12;d13;s14;d15;d12s16;s16;s18;s15s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₁NO₂S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	8.87161
Area:	466.223
Solvation:	-2.78396
Coulombic:	-24.4911

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	281.33
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.15
LogP (Chemaxon):	4.46

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