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Chemical ID: 6177532

Chemical ID:

6177532

Name [?]:

4-chloro-N-(3-methylbenzothiazol-2-ylidene)-benzamide

SMILES [?]:

Cn1c2ccccc2sc1=NC(=O)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C15H11ClN2OS/c1-18-12-4-2-3-5-13(12)20-15(18)17-14(19)10-6-8-11(16)9-7-10/h2-9H,1H3

InChi Info:

AuxInfo=1/0/N:1,5,6,4,7,15,19,16,18,14,17,3,8,12,10,20,11,2,13,9/E:(6,7)(8,9)/rA:20nCNCCCCCCSCNCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s2s9;w10;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₁ClN₂OS
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2826
Area:	475.806
Solvation:	-1.6126
Coulombic:	-26.524

Bond Count [?]

All:	22
Single:	14
Double:	8
Rotors:	2
Chiral:	1
Rigid Segments:	3

Chemical Properties

Molecular Weight:	302.779
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.47
LogP (Chemaxon):	5.14

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