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Chemical ID: 4969843

Chemical ID:

4969843

Name [?]:

7-(2-methoxy-5-methyl-phenyl)-4-thia-1,6-diazabicyclo[3.3.0]octa-2,5,7-triene-8-carbaldehyde

SMILES [?]:

Cc1ccc(c(c1)c2c(n3ccsc3n2)C=O)OC

InChi [?]:

InChI=1/C14H12N2O2S/c1-9-3-4-12(18-2)10(7-9)13-11(8-17)16-5-6-19-14(16)15-13/h3-8H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,19,3,4,11,12,7,16,2,6,9,5,8,14,15,10,17,18,13/rA:19nCCCCCCCCCNCCSCNCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;s10;d11;s12;s10s13;s8d14;s9;d16;s5;s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₂N₂O₂S
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	6.98941
Area:	445.647
Solvation:	-4.15176
Coulombic:	-26.2886

Bond Count [?]

All:	21
Single:	14
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	272.323
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.31
LogP (Chemaxon):	2.73

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value