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Chemical ID: 7532075

C=CCn1c(nnc1SCC(=O)Nc2nc3ccccc3s2)CC(=O)Nc4ccccc4F

Chemical ID:

7532075

Name [?]:

2-[[4-allyl-5-[(2-fluorophenyl)carbamoylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzothiazol-2-yl-acetamide

SMILES [?]:

C=CCn1c(nnc1SCC(=O)Nc2nc3ccccc3s2)CC(=O)Nc4ccccc4F

InChi [?]:

InChI=1/C22H19FN6O2S2/c1-2-11-29-18(12-19(30)24-15-8-4-3-7-14(15)23)27-28-22(29)32-13-20(31)26-21-25-16-9-5-6-10-17(16)33-21/h2-10H,1,11-13H2,(H,24,30)(H,25,26,31)

InChi Info:

AuxInfo=1/1/N:1,2,30,29,18,19,31,28,17,20,3,23,10,32,27,16,21,5,24,11,14,8,33,26,15,13,6,7,4,25,12,9,22/rA:33nCCCNCNNCSCCONCNCCCCCCSCCONCCCCCCF/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;d14;s15;s16;d17;s18;d19;d16s20;s14s21;s5;s23;d24;s24;s26;s27;d28;s29;d30;d27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₉FN₆O₂S₂
All Atoms:	52
Heavy Atoms:	33
Chiral Atoms:	None

ZAP Information [?]

Total:	11.677
Area:	703.108
Solvation:	-5.90067
Coulombic:	-62.2753

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	11
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.06
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