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Chemical ID: 5540979

CCN1C(=O)C(=Cc2ccc(cc2)OCc3ccccc3)SC1=Nc4ccc(c(c4)C)C

Chemical ID:

5540979

Name [?]:

5-[(4-benzyloxyphenyl)methylene]-2-(3,4-dimethylphenyl)imino-3-ethyl-thiazolidin-4-one

SMILES [?]:

CCN1C(=O)C(=Cc2ccc(cc2)OCc3ccccc3)SC1=Nc4ccc(c(c4)C)C

InChi [?]:

InChI=1/C27H26N2O2S/c1-4-29-26(30)25(32-27(29)28-23-13-10-19(2)20(3)16-23)17-21-11-14-24(15-12-21)31-18-22-8-6-5-7-9-22/h5-17H,4,18H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,32,31,2,19,18,20,17,21,27,9,13,26,10,12,30,7,15,28,29,8,16,25,11,6,4,23,24,3,5,14,22/E:(6,7)(8,9)(11,12)(14,15)/rA:32nCCNCOCCCCCCCCOCCCCCCCSCNCCCCCCCC/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s11;s14;s15;s16;d17;s18;d19;d16s20;s6;s3s22;w23;s24;s25;d26;s27;d28;d25s29;s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₆N₂O₂S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.269
Area:	671.665
Solvation:	-3.52262
Coulombic:	-34.896

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	6
Chiral:	2
Rigid Segments:	6

Chemical Properties

Molecular Weight:	442.574
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	6.16
LogP (Chemaxon):	7.4

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value