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Chemical ID: 4699076

Chemical ID:

4699076

Name [?]:

4-[7-(p-tolyl)-4-thia-1,6-diazabicyclo[3.3.0]octa-2,5,7-trien-8-yl]but-3-en-2-one

SMILES [?]:

Cc1ccc(cc1)c2c(n3ccsc3n2)C=CC(=O)C

InChi [?]:

InChI=1/C16H14N2OS/c1-11-3-6-13(7-4-11)15-14(8-5-12(2)19)18-9-10-20-16(18)17-15/h3-10H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,20,3,7,17,4,6,16,11,12,2,18,5,9,8,14,15,10,19,13/E:(3,4)(6,7)/rA:20nCCCCCCCCCNCCSCNCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;d11;s12;s10s13;s8d14;s9;w16;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₄N₂OS
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	8.433
Area:	456.657
Solvation:	-2.98342
Coulombic:	-19.3388

Bond Count [?]

All:	22
Single:	14
Double:	8
Rotors:	3
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	282.361
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	3.81
LogP (Chemaxon):	3.96

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value