ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6260997

Chemical ID:

6260997

Name [?]:

N-[4-(2,4-dimethoxyphenyl)thiazol-2-yl]benzamide

SMILES [?]:

COc1ccc(c(c1)OC)c2csc(n2)NC(=O)c3ccccc3

InChi [?]:

InChI=1/C18H16N2O3S/c1-22-13-8-9-14(16(10-13)23-2)15-11-24-18(19-15)20-17(21)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,19,20,21)

InChi Info:

AuxInfo=1/1/N:1,10,22,21,23,20,24,4,5,8,12,19,3,6,11,7,17,14,15,16,18,2,9,13/E:(4,5)(6,7)/rA:24nCOCCCCCCOCCCSCNNCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;d11;s12;s13;s11d14;s14;s16;d17;s17;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₆N₂O₃S
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	8.42789
Area:	541.97
Solvation:	-5.12136
Coulombic:	-41.8265

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	340.397
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.66
LogP (Chemaxon):	3.94

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