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Chemical ID: 5407963

Cc1ccc(cc1)c2csc(n2)SCC(=O)Nc3nc(cs3)c4ccc(cc4)F

Chemical ID:

5407963

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)c2csc(n2)SCC(=O)Nc3nc(cs3)c4ccc(cc4)F

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,3,7,4,6,24,28,25,27,21,9,14,2,5,23,26,20,8,15,18,11,29,19,12,17,16,22,10,13/E:(2,3)(4,5)(6,7)(8,9)/rA:29nCCCCCCCCCSCNSCCONCNCCSCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s11;s13;s14;d15;s15;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:	12.0898
Area:	664.181
Solvation:	-4.51469
Coulombic:	-37.2023

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