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Chemical ID: 6452789

CCc1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc(cc3)OC)S2)c4ccc(cc4)CC

Chemical ID:

6452789

Name [?]:

3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(4-methoxyphenyl)methylene]thiazolidin-4-one

SMILES [?]:

CCc1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc(cc3)OC)S2)c4ccc(cc4)CC

InChi [?]:

InChI=1/C27H26N2O2S/c1-4-19-6-12-22(13-7-19)28-27-29(23-14-8-20(5-2)9-15-23)26(30)25(32-27)18-21-10-16-24(31-3)17-11-21/h6-18H,4-5H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,32,23,2,31,4,8,27,29,17,21,5,7,26,30,18,20,15,3,28,16,6,25,19,14,12,10,9,11,13,22,24/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:32nCCCCCCCCNCNCOCCCCCCCCOCSCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s19;s22;s10s14;s11;s25;d26;s27;d28;d25s29;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	12.1096
Area:	624.73
Solvation:	-3.50862
Coulombic:	-34.0122

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	6
Chiral:	2
Rigid Segments:	7

Chemical Properties

Molecular Weight:	442.574
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	6.52
LogP (Chemaxon):	7.75

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

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Chemical Mix	Source	External ID	Descriptor	Value