ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6403844

Chemical ID:

6403844

Name [?]:

2-[[4-(2,5-dimethoxyphenyl)-5-methyl-thiazol-2-yl]aminomethyl]phenol

SMILES [?]:

Cc1c(nc(s1)NCc2ccccc2O)c3cc(ccc3OC)OC

InChi [?]:

InChI=1/C19H20N2O3S/c1-12-18(15-10-14(23-2)8-9-17(15)24-3)21-19(25-12)20-11-13-6-4-5-7-16(13)22/h4-10,22H,11H2,1-3H3,(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,25,23,11,12,10,13,19,20,17,8,2,9,18,16,14,21,3,5,7,4,15,24,22,6/rA:25nCCCNCSNCCCCCCCOCCCCCCOCOC/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;s9;d10;s11;d12;d9s13;s14;s3;s16;d17;s18;d19;d16s20;s21;s22;s18;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₀N₂O₃S
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	8.99472
Area:	575.039
Solvation:	-5.38126
Coulombic:	-48.8207

Bond Count [?]

All:	27
Single:	19
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	356.44
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	3.49
LogP (Chemaxon):	3.95

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