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Chemical ID: 6008678

Chemical ID:

6008678

Name [?]:

4-bromo-N-ethyl-N-(thiazol-2-ylcarbamoylmethyl)benzamide

SMILES [?]:

CCN(CC(=O)Nc1nccs1)C(=O)c2ccc(cc2)Br

InChi [?]:

InChI=1/C14H14BrN3O2S/c1-2-18(9-12(19)17-14-16-7-8-21-14)13(20)10-3-5-11(15)6-4-10/h3-8H,2,9H2,1H3,(H,16,17,19)

InChi Info:

AuxInfo=1/1/N:1,2,16,20,17,19,10,11,4,15,18,5,13,8,21,9,7,3,6,14,12/E:(3,4)(5,6)/rA:21nCCNCCONCNCCSCOCCCCCCBr/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;s8s11;s3;d13;s13;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₄BrN₃O₂S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.64552
Area:	508.719
Solvation:	-4.07245
Coulombic:	-42.3954

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	368.25
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.1
LogP (Chemaxon):	2.67

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