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Chemical ID: 6284259

Chemical ID:

6284259

Name [?]:

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

SMILES [?]:

CCn1c2ccc(cc2sc1=NC(=O)c3cccc(c3)Cl)F

InChi [?]:

InChI=1/C16H12ClFN2OS/c1-2-20-13-7-6-12(18)9-14(13)22-16(20)19-15(21)10-4-3-5-11(17)8-10/h3-9H,2H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,17,16,18,6,5,20,8,15,19,7,4,9,13,11,21,22,12,3,14,10/rA:22nCCNCCCCCCSCNCOCCCCCCClF/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s3s10;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s19;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₂ClFN₂OS
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.9427
Area:	492.4
Solvation:	-2.3673
Coulombic:	-29.1261

Bond Count [?]

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

Chemical Properties

Molecular Weight:	334.796
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.05
LogP (Chemaxon):	5.62

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