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Chemical ID: 7532720

Cc1ccc(cc1C)NC(=O)Cc2nnc(n2CC=C)SCC(=O)Nc3nc4ccccc4s3

Chemical ID:

7532720

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1C)NC(=O)Cc2nnc(n2CC=C)SCC(=O)Nc3nc4ccccc4s3

InChi [?]:

InChI=1/C24H24N6O2S2/c1-4-11-30-20(13-21(31)25-17-10-9-15(2)16(3)12-17)28-29-24(30)33-14-22(32)27-23-26-18-7-5-6-8-19(18)34-23/h4-10,12H,1,11,13-14H2,2-3H3,(H,25,31)(H,26,27,32)

InChi Info:

AuxInfo=1/1/N:20,1,8,19,30,31,29,32,3,4,18,6,12,22,2,7,5,28,33,13,10,23,26,16,9,27,25,14,15,17,11,24,21,34/rA:34nCCCCCCCCNCOCCNNCNCCCSCCONCNCCCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;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:	C₂₄H₂₄N₆O₂S₂
All Atoms:	58
Heavy Atoms:	34
Chiral Atoms:	None

ZAP Information [?]

Total:	13.0163
Area:	745.17
Solvation:	-5.61294
Coulombic:	-57.5194

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	11
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.77
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