ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7027185

COc1ccc(cc1)c2csc(n2)NN=Cc3cccc(c3)Oc4ccccc4

Chemical ID:

7027185

Name [?]:

4-(4-methoxyphenyl)-N-[(3-phenoxyphenyl)methyleneamino]thiazol-2-amine

SMILES [?]:

COc1ccc(cc1)c2csc(n2)NN=Cc3cccc(c3)Oc4ccccc4

InChi [?]:

InChI=1/C23H19N3O2S/c1-27-19-12-10-18(11-13-19)22-16-29-23(25-22)26-24-15-17-6-5-9-21(14-17)28-20-7-3-2-4-8-20/h2-16H,1H3,(H,25,26)

InChi Info:

AuxInfo=1/1/N:1,27,26,28,19,18,25,29,20,5,7,4,8,22,16,10,17,6,3,24,21,9,12,15,13,14,2,23,11/E:(3,4)(7,8)(10,11)(12,13)/rA:29nCOCCCCCCCCSCNNNCCCCCCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s21;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉N₃O₂S
All Atoms:	48
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7093
Area:	648.581
Solvation:	-4.50519
Coulombic:	-33.6074

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	401.482
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.57
LogP (Chemaxon):	6.33

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