ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6769488

Chemical ID:

6769488

Name [?]:

N-[(2-chlorophenyl)methyl]-2-[[3-(p-tolyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide

SMILES [?]:

Cc1ccc(cc1)c2nc(sn2)SCC(=O)NCc3ccccc3Cl

InChi [?]:

InChI=1/C18H16ClN3OS2/c1-12-6-8-13(9-7-12)17-21-18(25-22-17)24-11-16(23)20-10-14-4-2-3-5-15(14)19/h2-9H,10-11H2,1H3,(H,20,23)

InChi Info:

AuxInfo=1/1/N:1,21,22,20,23,3,7,4,6,18,14,2,5,19,24,15,8,10,25,17,9,12,16,13,11/E:(6,7)(8,9)/rA:25nCCCCCCCCNCSNSCCONCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s10;s13;s14;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₆ClN₃OS₂
All Atoms:	41
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	12.6167
Area:	614.972
Solvation:	-2.75759
Coulombic:	-34.0649

Bond Count [?]

All:	27
Single:	18
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	389.924
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.45
LogP (Chemaxon):	4.82

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

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Chemical Mix	Source	External ID	Descriptor	Value