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Chemical ID: 6567083

c1ccc2c(c1)nc(s2)SCC(=O)Nc3nc(cs3)c4ccc(cc4)C5CCCCC5

Chemical ID:

6567083

Name [?]:

2-benzothiazol-2-ylsulfanyl-N-[4-(4-cyclohexylphenyl)thiazol-2-yl]-acetamide

SMILES [?]:

c1ccc2c(c1)nc(s2)SCC(=O)Nc3nc(cs3)c4ccc(cc4)C5CCCCC5

InChi [?]:

InChI=1/C24H23N3OS3/c28-22(15-30-24-26-19-8-4-5-9-21(19)31-24)27-23-25-20(14-29-23)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h4-5,8-14,16H,1-3,6-7,15H2,(H,25,27,28)

InChi Info:

AuxInfo=1/1/N:29,28,30,1,2,27,31,6,3,22,24,21,25,18,11,26,23,20,5,17,4,12,15,8,16,7,14,13,19,10,9/E:(2,3)(6,7)(10,11)(12,13)/rA:31nCCCCCCNCSSCCONCNCCSCCCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;s10;s11;d12;s12;s14;d15;s16;d17;s15s18;s17;s20;d21;s22;d23;d20s24;s23;s26;s27;s28;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₃N₃OS₃
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	14.3298
Area:	707.156
Solvation:	-3.34906
Coulombic:	-35.2597

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	465.657
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	6.39
LogP (Chemaxon):	7.72

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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