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Chemical ID: 7255736

Chemical ID:

7255736

Name [?]:

4-benzo[1,3]dioxol-5-yl-2-(4-methoxyphenyl)-thiazole

SMILES [?]:

COc1ccc(cc1)c2nc(cs2)c3ccc4c(c3)OCO4

InChi [?]:

InChI=1/C17H13NO3S/c1-19-13-5-2-11(3-6-13)17-18-14(9-22-17)12-4-7-15-16(8-12)21-10-20-15/h2-9H,10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,5,7,15,4,8,16,19,12,21,6,14,3,11,17,18,9,10,2,22,20,13/E:(2,3)(5,6)/rA:22nCOCCCCCCCNCCSCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s9s12;s11;s14;d15;s16;d17;d14s18;s18;s20;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₃NO₃S
All Atoms:	35
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.40677
Area:	502.792
Solvation:	-4.16303
Coulombic:	-30.5691

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	311.356
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.07
LogP (Chemaxon):	4.21

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