ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5616802

Chemical ID:

5616802

Name [?]:

4-cyano-N-(5-methyl-4-phenyl-thiazol-2-yl)-benzamide

SMILES [?]:

Cc1c(nc(s1)NC(=O)c2ccc(cc2)C#N)c3ccccc3

InChi [?]:

InChI=1/C18H13N3OS/c1-12-16(14-5-3-2-4-6-14)20-18(23-12)21-17(22)15-9-7-13(11-19)8-10-15/h2-10H,1H3,(H,20,21,22)

InChi Info:

AuxInfo=1/1/N:1,21,20,22,19,23,12,14,11,15,16,2,13,18,10,3,8,5,17,4,7,9,6/E:(3,4)(5,6)(7,8)(9,10)/rA:23nCCCNCSNCOCCCCCCCNCCCCCC/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s8;s10;d11;s12;d13;d10s14;s13;t16;s3;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₃N₃OS
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7838
Area:	537.898
Solvation:	-2.66366
Coulombic:	-32.7512

Bond Count [?]

All:	25
Single:	15
Double:	9
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	319.381
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.4
LogP (Chemaxon):	4.26

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