ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4451598

Chemical ID:

4451598

Name [?]:

N-(2-ethoxyphenyl)-2-(3-ethyl-2-ethylimino-4-oxo-thiazolidin-5-yl)-acetamide

SMILES [?]:

CCN=C1N(C(=O)C(S1)CC(=O)Nc2ccccc2OCC)CC

InChi [?]:

InChI=1/C17H23N3O3S/c1-4-18-17-20(5-2)16(22)14(24-17)11-15(21)19-12-9-7-8-10-13(12)23-6-3/h7-10,14H,4-6,11H2,1-3H3,(H,19,21)

InChi Info:

AuxInfo=1/1/N:1,24,22,2,23,21,16,17,15,18,10,14,19,8,11,6,4,3,13,5,12,7,20,9/rA:24cCCNCNCOCSCCONCCCCCCOCCCC/rB:s1;s2;w3;s4;s5;d6;s6;s4s8;s8;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s21;s5;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₃N₃O₃S
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	1

ZAP Information [?]

Total:	9.95927
Area:	567.521
Solvation:	-4.22876
Coulombic:	-49.5854

Bond Count [?]

All:	25
Single:	19
Double:	6
Rotors:	8
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	349.449
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	1.59
LogP (Chemaxon):	2.54

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