ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7533100

COc1ccccc1NC(=O)Cc2nnc(n2CC=C)SCC(=O)Nc3nc4ccccc4s3

Chemical ID:

7533100

Name [?]:

2-[4-allyl-5-(benzothiazol-2-ylcarbamoylmethylsulfanyl)-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)-acetamide

SMILES [?]:

COc1ccccc1NC(=O)Cc2nnc(n2CC=C)SCC(=O)Nc3nc4ccccc4s3

InChi [?]:

InChI=1/C23H22N6O3S2/c1-3-12-29-19(13-20(30)24-15-8-4-6-10-17(15)32-2)27-28-23(29)33-14-21(31)26-22-25-16-9-5-7-11-18(16)34-22/h3-11H,1,12-14H2,2H3,(H,24,30)(H,25,26,31)

InChi Info:

AuxInfo=1/1/N:20,1,19,6,30,5,31,7,29,4,32,18,12,22,8,28,3,33,13,10,23,26,16,9,27,25,14,15,17,11,24,2,21,34/rA:34nCOCCCCCCNCOCCNNCNCCCSCCONCNCCCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;s13s16;s17;s18;d19;s16;s21;s22;d23;s23;s25;d26;s27;s28;d29;s30;d31;d28s32;s26s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₂N₆O₃S₂
All Atoms:	56
Heavy Atoms:	34
Chiral Atoms:	None

ZAP Information [?]

Total:	11.9142
Area:	732.725
Solvation:	-6.40395
Coulombic:	-65.5358

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	12
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.81
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