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Chemical ID: 5380031

CCOc1ccc2c(c1)sc(n2)NC(=O)CSc3nc(cs3)c4ccc(cc4)Cl

Chemical ID:

5380031

Name [?]:

2-[4-(4-chlorophenyl)thiazol-2-yl]sulfanyl-N-(6-ethoxybenzothiazol-2-yl)-acetamide

SMILES [?]:

CCOc1ccc2c(c1)sc(n2)NC(=O)CSc3nc(cs3)c4ccc(cc4)Cl

InChi [?]:

InChI=1/C20H16ClN3O2S3/c1-2-26-14-7-8-15-17(9-14)29-19(22-15)24-18(25)11-28-20-23-16(10-27-20)12-3-5-13(21)6-4-12/h3-10H,2,11H2,1H3,(H,22,24,25)

InChi Info:

AuxInfo=1/1/N:1,2,24,28,25,27,5,6,9,21,16,23,26,4,7,20,8,14,11,18,29,12,19,13,15,3,22,17,10/E:(3,4)(5,6)/rA:29nCCOCCCCCCSCNNCOCSCNCCSCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;s7d11;s11;s13;d14;s14;s16;s17;d18;s19;d20;s18s21;s20;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₆ClN₃O₂S₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5951
Area:	700.443
Solvation:	-4.91602
Coulombic:	-39.9114

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	462.011
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.57
LogP (Chemaxon):	6.45

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