ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6275892

Chemical ID:

6275892

Name [?]:

N-(6-chloro-3-prop-2-ynyl-benzothiazol-2-ylidene)acetamide

SMILES [?]:

CC(=O)N=c1n(c2ccc(cc2s1)Cl)CC#C

InChi [?]:

InChI=1/C12H9ClN2OS/c1-3-6-15-10-5-4-9(13)7-11(10)17-12(15)14-8(2)16/h1,4-5,7H,6H2,2H3

InChi Info:

AuxInfo=1/0/N:17,1,16,9,8,15,11,2,10,7,12,5,14,4,6,3,13/rA:17nCCONCNCCCCCCSClCCC/rB:s1;d2;s2;w4;s5;s6;s7;d8;s9;d10;d7s11;s5s12;s10;s6;s15;t16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₉ClN₂OS
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.07709
Area:	425.095
Solvation:	-2.55029
Coulombic:	-23.7414

Bond Count [?]

All:	18
Single:	12
Double:	5
Rotors:	2
Chiral:	1
Rigid Segments:	3

Chemical Properties

Molecular Weight:	264.731
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.02
LogP (Chemaxon):	3.68

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