ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5779789

Chemical ID:

5779789

Name [?]:

4-(4-methoxyphenyl)-5-methyl-3H-thiazol-2-imine

SMILES [?]:

Cc1c([nH]c(=N)s1)c2ccc(cc2)OC

InChi [?]:

InChI=1/C11H12N2OS/c1-7-10(13-11(12)15-7)8-3-5-9(14-2)6-4-8/h3-6H,1-2H3,(H2,12,13)

InChi Info:

AuxInfo=1/1/N:1,15,9,13,10,12,2,8,11,3,5,6,4,14,7/E:(3,4)(5,6)/rA:15nCCCNCNSCCCCCCOC/rB:s1;d2;s3;s4;w5;s2s5;s3;s8;d9;s10;d11;d8s12;s11;s14;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₂N₂OS
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	0

ZAP Information [?]

Total:	7.20353
Area:	393.64
Solvation:	-2.63748
Coulombic:	-31.3065

Bond Count [?]

All:	16
Single:	11
Double:	5
Rotors:	2
Chiral:	1
Rigid Segments:	3

Chemical Properties

Molecular Weight:	220.292
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.96
LogP (Chemaxon):	2.27

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