ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5133933

Chemical ID:

5133933

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C18H17N3O2S/c1-22-15-8-6-14(7-9-15)17-12-24-18(20-17)21-19-11-13-4-3-5-16(10-13)23-2/h3-12H,1-2H3,(H,20,21)

InChi Info:

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

Chemical Details

Atom Count

Formula:	C₁₈H₁₇N₃O₂S
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.34546
Area:	560.257
Solvation:	-4.66096
Coulombic:	-31.7361

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	339.413
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.01
LogP (Chemaxon):	4.64

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