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Chemical ID: 4382423

Chemical ID:

4382423

Name [?]:

4-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)-thiazole

SMILES [?]:

COc1ccc(cc1OC)c2nc(cs2)c3ccc(cc3)Br

InChi [?]:

InChI=1/C17H14BrNO2S/c1-20-15-8-5-12(9-16(15)21-2)17-19-14(10-22-17)11-3-6-13(18)7-4-11/h3-10H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,10,17,21,5,18,20,4,7,14,16,6,19,13,3,8,11,22,12,2,9,15/E:(3,4)(6,7)/rA:22nCOCCCCCCOCCNCCSCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;d13;s11s14;s13;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₄BrNO₂S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.60398
Area:	527.058
Solvation:	-4.57247
Coulombic:	-21.8041

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	376.269
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.75
LogP (Chemaxon):	5.06

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