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Chemical ID: 7027465

Chemical ID:

7027465

Name [?]:

5-[(4-isopropylphenyl)methyl]-2-(2-pyridylimino)thiazolidin-4-one

SMILES [?]:

CC(C)c1ccc(cc1)CC2C(=O)NC(=Nc3ccccn3)S2

InChi [?]:

InChI=1/C18H19N3OS/c1-12(2)14-8-6-13(7-9-14)11-15-17(22)21-18(23-15)20-16-5-3-4-10-19-16/h3-10,12,15H,11H2,1-2H3,(H,19,20,21,22)

InChi Info:

AuxInfo=1/1/N:1,3,19,20,18,6,8,5,9,21,10,2,7,4,11,17,12,15,22,16,14,13,23/E:(1,2)(6,7)(8,9)/rA:23cCCCCCCCCCCCCONCNCCCCCNS/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s11s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₉N₃OS
All Atoms:	42
Heavy Atoms:	23
Chiral Atoms:	1

ZAP Information [?]

Total:	11.2213
Area:	537.932
Solvation:	-2.227
Coulombic:	-34.6511

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	4
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	325.429
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.57
LogP (Chemaxon):	4.97

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