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Chemical ID: 4301377

Chemical ID:

4301377

Name [?]:

4-bromo-N-[5-(p-tolylmethyl)thiazol-2-yl]-benzamide

SMILES [?]:

Cc1ccc(cc1)Cc2cnc(s2)NC(=O)c3ccc(cc3)Br

InChi [?]:

InChI=1/C18H15BrN2OS/c1-12-2-4-13(5-3-12)10-16-11-20-18(23-16)21-17(22)14-6-8-15(19)9-7-14/h2-9,11H,10H2,1H3,(H,20,21,22)

InChi Info:

AuxInfo=1/1/N:1,3,7,4,6,18,22,19,21,8,10,2,5,17,20,9,15,12,23,11,14,16,13/E:(2,3)(4,5)(6,7)(8,9)/rA:23nCCCCCCCCCCNCSNCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d11;s9s12;s12;s14;d15;s15;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₅BrN₂OS
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	11.019
Area:	554.934
Solvation:	-2.85439
Coulombic:	-28.4929

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	387.295
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.18
LogP (Chemaxon):	5.3

Name Annotations

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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