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Chemical ID: 4692863

CN1c2ccsc2C(=NNC(=O)c3ccc(cc3)F)CS1(=O)=O

Chemical ID:

4692863

Name [?]:

4-fluoro-N-[(2-methyl-3,3-dioxo-3$l^{6},7-dithia-2-azabicyclo[4.3.0]nona-8,10-dien-5-ylidene)amino]benzamide

SMILES [?]:

CN1c2ccsc2C(=NNC(=O)c3ccc(cc3)F)CS1(=O)=O

InChi [?]:

InChI=1/C14H12FN3O3S2/c1-18-12-6-7-22-13(12)11(8-23(18,20)21)16-17-14(19)9-2-4-10(15)5-3-9/h2-7H,8H2,1H3,(H,17,19)

InChi Info:

AuxInfo=1/1/N:1,14,18,15,17,4,5,20,13,16,8,3,7,11,19,9,10,2,12,22,23,6,21/E:(2,3)(4,5)(20,21)/CRV:23.6/rA:23cCNCCCSCCNNCOCCCCCCFCSOO/rB:s1;s2;s3;d4;s5;d3s6;s7;w8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s8;s2s20;d21;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₂FN₃O₃S₂
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	1

ZAP Information [?]

Total:	7.39465
Area:	497.527
Solvation:	-5.04353
Coulombic:	-28.0425

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	3
Chiral:	1
Rigid Segments:	3

Chemical Properties

Molecular Weight:	353.394
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.65
LogP (Chemaxon):	1.27

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

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Chemical Mix	Source	External ID	Descriptor	Value