ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6452713

Cc1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc(o3)c4ccc(cc4)Cl)S2)c5ccc(cc5)C

Chemical ID:

6452713

Name [?]:

5-[[5-(4-chlorophenyl)-2-furyl]methylene]-3-(p-tolyl)-2-(p-tolylimino)thiazolidin-4-one

SMILES [?]:

Cc1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc(o3)c4ccc(cc4)Cl)S2)c5ccc(cc5)C

InChi [?]:

InChI=1/C28H21ClN2O2S/c1-18-3-11-22(12-4-18)30-28-31(23-13-5-19(2)6-14-23)27(32)26(34-28)17-24-15-16-25(33-24)20-7-9-21(29)10-8-20/h3-17H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,34,3,7,30,32,21,25,22,24,4,6,29,33,16,17,14,2,31,20,23,5,28,15,18,13,11,9,26,8,10,12,19,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:34nCCCCCCCNCNCOCCCCCCOCCCCCCClSCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;d11;s11;w13;s14;d15;s16;d17;s15s18;s18;s20;d21;s22;d23;d20s24;s23;s9s13;s10;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₁ClN₂O₂S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	12.805
Area:	650.94
Solvation:	-3.46848
Coulombic:	-32.7332

Bond Count [?]

All:	38
Single:	24
Double:	14
Rotors:	4
Chiral:	2
Rigid Segments:	5

Chemical Properties

Molecular Weight:	484.997
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	6.95
LogP (Chemaxon):	8.13

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