ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7142968

COc1ccc(c(c1)OC)NC2=NC(=O)C(=Cc3ccccc3OCc4ccccc4Cl)S2

Chemical ID:

7142968

Name [?]:

5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylene]-2-(2,4-dimethoxyphenyl)amino-thiazol-4-one

SMILES [?]:

COc1ccc(c(c1)OC)NC2=NC(=O)C(=Cc3ccccc3OCc4ccccc4Cl)S2

InChi [?]:

InChI=1/C25H21ClN2O4S/c1-30-18-11-12-20(22(14-18)31-2)27-25-28-24(29)23(33-25)13-16-7-4-6-10-21(16)32-15-17-8-3-5-9-19(17)26/h3-14H,15H2,1-2H3,(H,27,28,29)

InChi Info:

AuxInfo=1/1/N:1,10,28,20,29,21,19,27,30,22,4,5,17,8,25,18,26,3,31,6,23,7,16,14,12,32,11,13,15,2,9,24,33/rA:33nCOCCCCCCOCNCNCOCCCCCCCCOCCCCCCCClS/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;d12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s23;s24;s25;s26;d27;s28;d29;d26s30;s31;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁ClN₂O₄S
All Atoms:	54
Heavy Atoms:	33
Chiral Atoms:	None

ZAP Information [?]

Total:	12.9958
Area:	714.415
Solvation:	-4.86461
Coulombic:	-54.2537

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	8
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	5.43
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