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Chemical ID: 5665004

Chemical ID:

5665004

Name [?]:

4-bromo-N-ethyl-N-(4-methylbenzothiazol-2-yl)-benzamide

SMILES [?]:

CCN(c1nc2c(cccc2s1)C)C(=O)c3ccc(cc3)Br

InChi [?]:

InChI=1/C17H15BrN2OS/c1-3-20(16(21)12-7-9-13(18)10-8-12)17-19-15-11(2)5-4-6-14(15)22-17/h4-10H,3H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,13,2,9,8,10,17,21,18,20,7,16,19,11,6,14,4,22,5,3,15,12/E:(7,8)(9,10)/rA:22nCCNCNCCCCCCSCCOCCCCCCBr/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;d6s10;s4s11;s7;s3;d14;s14;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₅BrN₂OS
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3952
Area:	506.274
Solvation:	-2.26161
Coulombic:	-25.2927

Bond Count [?]

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

Chemical Properties

Molecular Weight:	375.284
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.49
LogP (Chemaxon):	5.51

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value