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Chemical ID: 7531917

C=CCn1c(nnc1SCC(=O)Nc2nc3ccccc3s2)CCNC(=O)c4ccccc4F

Chemical ID:

7531917

Name [?]:

N-[2-[4-allyl-5-(benzothiazol-2-ylcarbamoylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-2-fluoro-benzamide

SMILES [?]:

C=CCn1c(nnc1SCC(=O)Nc2nc3ccccc3s2)CCNC(=O)c4ccccc4F

InChi [?]:

InChI=1/C23H21FN6O2S2/c1-2-13-30-19(11-12-25-21(32)15-7-3-4-8-16(15)24)28-29-23(30)33-14-20(31)27-22-26-17-9-5-6-10-18(17)34-22/h2-10H,1,11-14H2,(H,25,32)(H,26,27,31)

InChi Info:

AuxInfo=1/1/N:1,2,30,31,18,19,29,32,17,20,23,24,3,10,28,33,16,21,5,11,26,14,8,34,25,15,13,6,7,4,12,27,9,22/rA:34nCCCNCNNCSCCONCNCCCCCCSCCNCOCCCCCCF/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;d14;s15;s16;d17;s18;d19;d16s20;s14s21;s5;s23;s24;s25;d26;s26;s28;d29;s30;d31;d28s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₁FN₆O₂S₂
All Atoms:	55
Heavy Atoms:	34
Chiral Atoms:	None

ZAP Information [?]

Total:	12.0527
Area:	737.512
Solvation:	-6.38509
Coulombic:	-63.48

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:	4.55
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