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Chemical ID: 7425740

CCC(=O)N=C1N(C2CS(=O)(=O)CC2S1)CCc3ccc(cc3)F

Chemical ID:

7425740

Name [?]:

N-[8-[2-(4-fluorophenyl)ethyl]-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene]propanamide

SMILES [?]:

CCC(=O)N=C1N(C2CS(=O)(=O)CC2S1)CCc3ccc(cc3)F

InChi [?]:

InChI=1/C16H19FN2O3S2/c1-2-15(20)18-16-19(8-7-11-3-5-12(17)6-4-11)13-9-24(21,22)10-14(13)23-16/h3-6,13-14H,2,7-10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,19,23,20,22,17,16,9,13,18,21,8,14,3,6,24,5,7,4,11,12,15,10/E:(3,4)(5,6)(21,22)/CRV:24.6/rA:24cCCCONCNCCSOOCCSCCCCCCCCF/rB:s1;s2;d3;s3;w5;s6;s7;s8;s9;d10;d10;s10;s8s13;s6s14;s7;s16;s17;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₉FN₂O₃S₂
All Atoms:	43
Heavy Atoms:	24
Chiral Atoms:	2

ZAP Information [?]

Total:	8.05574
Area:	516.615
Solvation:	-4.85964
Coulombic:	-27.6846

Bond Count [?]

All:	26
Single:	19
Double:	7
Rotors:	5
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	370.464
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	2.47
LogP (Chemaxon):	2.2

Name Annotations

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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