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Chemical ID: 6276157

Chemical ID:

6276157

Name [?]:

N-(6-fluoro-3-prop-2-ynyl-benzothiazol-2-ylidene)benzamide

SMILES [?]:

C#CCn1c2ccc(cc2sc1=NC(=O)c3ccccc3)F

InChi [?]:

InChI=1/C17H11FN2OS/c1-2-10-20-14-9-8-13(18)11-15(14)22-17(20)19-16(21)12-6-4-3-5-7-12/h1,3-9,11H,10H2

InChi Info:

AuxInfo=1/0/N:1,2,19,18,20,17,21,7,6,3,9,16,8,5,10,14,12,22,13,4,15,11/E:(4,5)(6,7)/rA:22nCCCNCCCCCCSCNCOCCCCCCF/rB:t1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;w12;s13;d14;s14;s16;d17;s18;d19;d16s20;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₁FN₂OS
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.87149
Area:	473.574
Solvation:	-2.96787
Coulombic:	-30.7896

Bond Count [?]

All:	24
Single:	15
Double:	8
Rotors:	3
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	310.347
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.28
LogP (Chemaxon):	5.03

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