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Chemical ID: 5509052

Cc1ccc(cc1)c2csc(n2)NC(=O)CSc3nc(cs3)c4ccc(cc4)F

Chemical ID:

5509052

Name [?]:

2-[4-(4-fluorophenyl)thiazol-2-yl]sulfanyl-N-[4-(p-tolyl)thiazol-2-yl]-acetamide

SMILES [?]:

Cc1ccc(cc1)c2csc(n2)NC(=O)CSc3nc(cs3)c4ccc(cc4)F

InChi [?]:

InChI=1/C21H16FN3OS3/c1-13-2-4-14(5-3-13)17-10-27-20(23-17)25-19(26)12-29-21-24-18(11-28-21)15-6-8-16(22)9-7-15/h2-11H,12H2,1H3,(H,23,25,26)

InChi Info:

AuxInfo=1/1/N:1,3,7,4,6,24,28,25,27,9,21,16,2,5,23,26,8,20,14,11,18,29,12,19,13,15,10,22,17/E:(2,3)(4,5)(6,7)(8,9)/rA:29nCCCCCCCCCSCNNCOCSCNCCSCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s11;s13;d14;s14;s16;s17;d18;s19;d20;s18s21;s20;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₆FN₃OS₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0961
Area:	664.198
Solvation:	-4.50886
Coulombic:	-37.2017

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	441.568
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.14
LogP (Chemaxon):	6.75

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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