ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6216606

COc1cc(cc(c1)OC)C(=O)Nc2cccc(c2)c3csc(n3)NC(=O)c4cc(cc(c4)OC)OC

Chemical ID:

6216606

Name [?]:

N-[3-[2-(3,5-dimethoxybenzoyl)aminothiazol-4-yl]phenyl]-3,5-dimethoxy-benzamide

SMILES [?]:

COc1cc(cc(c1)OC)C(=O)Nc2cccc(c2)c3csc(n3)NC(=O)c4cc(cc(c4)OC)OC

InChi [?]:

InChI=1/C27H25N3O6S/c1-33-20-9-17(10-21(13-20)34-2)25(31)28-19-7-5-6-16(8-19)24-15-37-27(29-24)30-26(32)18-11-22(35-3)14-23(12-18)36-4/h5-15H,1-4H3,(H,28,31)(H,29,30,32)

InChi Info:

AuxInfo=1/1/N:1,10,35,37,16,17,15,19,4,6,33,29,8,31,21,18,5,28,14,3,7,32,30,20,11,26,23,13,24,25,12,27,2,9,34,36,22/E:(1,2)(3,4)(9,10)(11,12)(20,21)(22,23)(33,34)(35,36)/rA:37nCOCCCCCCOCCONCCCCCCCCSCNNCOCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s5;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;d20;s21;s22;s20d23;s23;s25;d26;s26;s28;d29;s30;d31;d28s32;s32;s34;s30;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₅N₃O₆S
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5758
Area:	780.813
Solvation:	-8.94451
Coulombic:	-74.942

Bond Count [?]

All:	40
Single:	27
Double:	13
Rotors:	11
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	519.57
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	4.46
LogP (Chemaxon):	4.49

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