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Chemical ID: 6283758

Chemical ID:

6283758

Name [?]:

N-(6-bromo-3-ethyl-benzothiazol-2-ylidene)-4-fluoro-benzamide

SMILES [?]:

CCn1c2ccc(cc2sc1=NC(=O)c3ccc(cc3)F)Br

InChi [?]:

InChI=1/C16H12BrFN2OS/c1-2-20-13-8-5-11(17)9-14(13)22-16(20)19-15(21)10-3-6-12(18)7-4-10/h3-9H,2H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,16,20,6,17,19,5,8,15,7,18,4,9,13,11,22,21,12,3,14,10/E:(3,4)(6,7)/rA:22nCCNCCCCCCSCNCOCCCCCCFBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s3s10;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₂BrFN₂OS
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.79451
Area:	487.671
Solvation:	-2.39727
Coulombic:	-28.9554

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	3
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	379.248
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.23
LogP (Chemaxon):	5.9

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