ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5801342

Cc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(cc3)OCc4ccccc4)S2

Chemical ID:

5801342

Name [?]:

5-[(4-benzyloxyphenyl)methylene]-2-(p-tolylimino)thiazolidin-4-one

SMILES [?]:

Cc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(cc3)OCc4ccccc4)S2

InChi [?]:

InChI=1/C24H20N2O2S/c1-17-7-11-20(12-8-17)25-24-26-23(27)22(29-24)15-18-9-13-21(14-10-18)28-16-19-5-3-2-4-6-19/h2-15H,16H2,1H3,(H,25,26,27)

InChi Info:

AuxInfo=1/1/N:1,26,25,27,24,28,3,7,16,20,4,6,17,19,14,22,2,15,23,5,18,13,11,9,8,10,12,21,29/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:29nCCCCCCCNCNCOCCCCCCCCOCCCCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s18;s21;s22;s23;d24;s25;d26;d23s27;s9s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₀N₂O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.512
Area:	638.632
Solvation:	-3.45382
Coulombic:	-38.8273

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	5
Chiral:	2
Rigid Segments:	5

Chemical Properties

Molecular Weight:	400.494
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.15
LogP (Chemaxon):	6.34

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