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Chemical ID: 6468559

CCOc1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc4c(c3)OCO4)S2)C5CCCCC5

Chemical ID:

6468559

Name [?]:

5-(benzo[1,3]dioxol-5-ylmethylene)-3-cyclohexyl-2-(4-ethoxyphenyl)imino-thiazolidin-4-one

SMILES [?]:

CCOc1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc4c(c3)OCO4)S2)C5CCCCC5

InChi [?]:

InChI=1/C25H26N2O4S/c1-2-29-20-11-9-18(10-12-20)26-25-27(19-6-4-3-5-7-19)24(28)23(32-25)15-17-8-13-21-22(14-17)31-16-30-21/h8-15,19H,2-7,16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,30,29,31,28,32,18,6,8,5,9,19,22,16,24,17,7,27,4,20,21,15,13,11,10,12,14,3,25,23,26/E:(4,5)(6,7)(9,10)(11,12)/rA:32nCCOCCCCCCNCNCOCCCCCCCCOCOSCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s21;s23;s20s24;s11s15;s12;s27;s28;s29;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₆N₂O₄S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2952
Area:	629.081
Solvation:	-4.43179
Coulombic:	-49.1698

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	5
Chiral:	2
Rigid Segments:	5

Chemical Properties

Molecular Weight:	450.551
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	5.16
LogP (Chemaxon):	5.96

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