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Chemical ID: 4491026

COc1cccc(c1)NC(=O)Cc2nnc(n2CC=C)SCC(=O)Nc3nc4ccccc4s3

Chemical ID:

4491026

Name [?]:

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

SMILES [?]:

COc1cccc(c1)NC(=O)Cc2nnc(n2CC=C)SCC(=O)Nc3nc4ccccc4s3

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:20,1,19,30,31,5,6,4,29,32,18,8,12,22,7,3,28,33,13,10,23,26,16,9,27,25,14,15,17,11,24,2,21,34/rA:34nCOCCCCCCNCOCCNNCNCCCSCCONCNCCCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;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:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5801
Area:	735.647
Solvation:	-6.81105
Coulombic:	-64.3728

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	494.591
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.81
LogP (Chemaxon):	4.21

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