ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5560246

COc1ccc(cc1OC)c2csc(n2)NC(=O)c3ccccc3OCc4ccccc4

Chemical ID:

5560246

Name [?]:

2-benzyloxy-N-[4-(3,4-dimethoxyphenyl)thiazol-2-yl]-benzamide

SMILES [?]:

COc1ccc(cc1OC)c2csc(n2)NC(=O)c3ccccc3OCc4ccccc4

InChi [?]:

InChI=1/C25H22N2O4S/c1-29-22-13-12-18(14-23(22)30-2)20-16-32-25(26-20)27-24(28)19-10-6-7-11-21(19)31-15-17-8-4-3-5-9-17/h3-14,16H,15H2,1-2H3,(H,26,27,28)

InChi Info:

AuxInfo=1/1/N:1,10,30,29,31,21,22,28,32,20,23,5,4,7,26,12,27,6,19,11,24,3,8,17,14,15,16,18,2,9,25,13/E:(4,5)(8,9)/rA:32nCOCCCCCCOCCCSCNNCOCCCCCCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;s13;s11d14;s14;s16;d17;s17;s19;d20;s21;d22;d19s23;s24;s25;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₂N₂O₄S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	9.16525
Area:	693.92
Solvation:	-8.18276
Coulombic:	-49.5821

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	446.519
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.02
LogP (Chemaxon):	5.46

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