ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5519184

COc1ccc(cc1OC)c2nnc(o2)SCC(=O)Nc3nc(cs3)c4ccc(cc4)F

Chemical ID:

5519184

Name [?]:

2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-fluorophenyl)thiazol-2-yl]-acetamide

SMILES [?]:

COc1ccc(cc1OC)c2nnc(o2)SCC(=O)Nc3nc(cs3)c4ccc(cc4)F

InChi [?]:

InChI=1/C21H17FN4O4S2/c1-28-16-8-5-13(9-17(16)29-2)19-25-26-21(30-19)32-11-18(27)24-20-23-15(10-31-20)12-3-6-14(22)7-4-12/h3-10H,11H2,1-2H3,(H,23,24,27)

InChi Info:

AuxInfo=1/1/N:1,10,27,31,5,28,30,4,7,24,17,26,6,29,23,3,8,18,11,21,14,32,22,20,12,13,19,2,9,15,25,16/E:(3,4)(6,7)/rA:32nCOCCCCCCOCCNNCOSCCONCNCCSCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;d13;s11s14;s14;s16;s17;d18;s18;s20;d21;s22;d23;s21s24;s23;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₇FN₄O₄S₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	9.94573
Area:	705.41
Solvation:	-7.68953
Coulombic:	-58.1392

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	472.515
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.68
LogP (Chemaxon):	4.21

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