ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4249090

CCOc1ccc(cc1)c2c(sc(n2)NCc3cccc(c3O)OC)C

Chemical ID:

4249090

Name [?]:

2-[[4-(4-ethoxyphenyl)-5-methyl-thiazol-2-yl]aminomethyl]-6-methoxy-phenol

SMILES [?]:

CCOc1ccc(cc1)c2c(sc(n2)NCc3cccc(c3O)OC)C

InChi [?]:

InChI=1/C20H22N2O3S/c1-4-25-16-10-8-14(9-11-16)18-13(2)26-20(22-18)21-12-15-6-5-7-17(24-3)19(15)23/h5-11,23H,4,12H2,1-3H3,(H,21,22)

InChi Info:

AuxInfo=1/1/N:1,26,25,2,19,18,20,6,8,5,9,16,11,7,17,4,21,10,22,13,15,14,23,24,3,12/E:(8,9)(10,11)/rA:26nCCOCCCCCCCCSCNNCCCCCCCOOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s22;s21;s24;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₂N₂O₃S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	9.87526
Area:	603.377
Solvation:	-5.20915
Coulombic:	-50.2532

Bond Count [?]

All:	28
Single:	20
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	370.466
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	3.91
LogP (Chemaxon):	4.29

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