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Chemical ID: 6277119

Chemical ID:

6277119

Name [?]:

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

SMILES [?]:

C#CCn1c2ccc(cc2sc1=NC(=O)CCSc3ccccc3)F

InChi [?]:

InChI=1/C19H15FN2OS2/c1-2-11-22-16-9-8-14(20)13-17(16)25-19(22)21-18(23)10-12-24-15-6-4-3-5-7-15/h1,3-9,13H,10-12H2

InChi Info:

AuxInfo=1/0/N:1,2,22,21,23,20,24,7,6,16,3,17,9,8,19,5,10,14,12,25,13,4,15,18,11/E:(4,5)(6,7)/rA:25nCCCNCCCCCCSCNCOCCSCCCCCCF/rB:t1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;w12;s13;d14;s14;s16;s17;s18;s19;d20;s21;d22;d19s23;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₅FN₂OS₂
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4336
Area:	561.01
Solvation:	-3.59166
Coulombic:	-29.4321

Bond Count [?]

All:	27
Single:	18
Double:	8
Rotors:	6
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	370.466
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.88
LogP (Chemaxon):	5.79

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value