ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7141695

CCc1ccccc1N2C(=O)C(=Cc3ccccc3OCc4ccc(cc4)Cl)SC2=S

Chemical ID:

7141695

Name [?]:

5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylene]-3-(2-ethylphenyl)-2-thioxo-thiazolidin-4-one

SMILES [?]:

CCc1ccccc1N2C(=O)C(=Cc3ccccc3OCc4ccc(cc4)Cl)SC2=S

InChi [?]:

InChI=1/C25H20ClNO2S2/c1-2-18-7-3-5-9-21(18)27-24(28)23(31-25(27)30)15-19-8-4-6-10-22(19)29-16-17-11-13-20(26)14-12-17/h3-15H,2,16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,5,16,6,17,4,15,7,18,23,27,24,26,13,21,22,3,14,25,8,19,12,10,30,28,9,11,20,31,29/E:(11,12)(13,14)/rA:31nCCCCCCCCNCOCCCCCCCCOCCCCCCCClSCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s19;s20;s21;s22;d23;s24;d25;d22s26;s25;s12;s9s29;d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₀ClNO₂S₂
All Atoms:	51
Heavy Atoms:	31
Chiral Atoms:	None

ZAP Information [?]

Total:	14.0796
Area:	685.314
Solvation:	-3.05327
Coulombic:	-30.5198

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	6
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	6.33
LogP (Chemaxon):	None

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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