ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7533207

Cc1ccccc1NC(=O)Cc2nnc(n2C)SCC(=O)Nc3nc4ccccc4s3

Chemical ID:

7533207

Name [?]:

2-[5-(benzothiazol-2-ylcarbamoylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N-(o-tolyl)acetamide

SMILES [?]:

Cc1ccccc1NC(=O)Cc2nnc(n2C)SCC(=O)Nc3nc4ccccc4s3

InChi [?]:

InChI=1/C21H20N6O2S2/c1-13-7-3-4-8-14(13)22-18(28)11-17-25-26-21(27(17)2)30-12-19(29)24-20-23-15-9-5-6-10-16(15)31-20/h3-10H,11-12H2,1-2H3,(H,22,28)(H,23,24,29)

InChi Info:

AuxInfo=1/1/N:1,17,4,5,27,28,3,6,26,29,11,19,2,7,25,30,12,9,20,23,15,8,24,22,13,14,16,10,21,18,31/rA:31nCCCCCCCNCOCCNNCNCSCCONCNCCCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;d12;s13;d14;s12s15;s16;s15;s18;s19;d20;s20;s22;d23;s24;s25;d26;s27;d28;d25s29;s23s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀N₆O₂S₂
All Atoms:	51
Heavy Atoms:	31
Chiral Atoms:	None

ZAP Information [?]

Total:	11.7877
Area:	691.094
Solvation:	-5.48966
Coulombic:	-56.1687

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	9
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.51
LogP (Chemaxon):	None

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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