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Chemical ID: 6164644

CCOc1cc(ccc1OCc2ccccc2)C=C3C(=O)NC(=Nc4ccccc4Cl)S3

Chemical ID:

6164644

Name [?]:

5-[(4-benzyloxy-3-ethoxy-phenyl)methylene]-2-(2-chlorophenyl)imino-thiazolidin-4-one

SMILES [?]:

CCOc1cc(ccc1OCc2ccccc2)C=C3C(=O)NC(=Nc4ccccc4Cl)S3

InChi [?]:

InChI=1/C25H21ClN2O3S/c1-2-30-22-14-18(12-13-21(22)31-16-17-8-4-3-5-9-17)15-23-24(29)28-25(32-23)27-20-11-7-6-10-19(20)26/h3-15H,2,16H2,1H3,(H,27,28,29)

InChi Info:

AuxInfo=1/1/N:1,2,15,14,16,28,27,13,17,29,26,7,8,5,18,11,12,6,30,25,9,4,19,20,23,31,24,22,21,3,10,32/E:(4,5)(8,9)/rA:32nCCOCCCCCCOCCCCCCCCCCONCNCCCCCCClS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s6;w18;s19;d20;s20;s22;w23;s24;s25;d26;s27;d28;d25s29;s30;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁ClN₂O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1019
Area:	710.244
Solvation:	-5.65419
Coulombic:	-45.7273

Bond Count [?]

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

Chemical Properties

Molecular Weight:	464.965
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.41
LogP (Chemaxon):	6.48

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