Chemical ID: 4932870

CSc1nc2c(s1)nc(oc2=O)c3ccccc3
Chemical ID:
4932870
Name [?]:
8-methylsulfanyl-4-phenyl-3-oxa-7-thia-5,9-diazabicyclo[4.3.0]nona-4,8,10-trien-2-one
SMILES [?]:
CSc1nc2c(s1)nc(oc2=O)c3ccccc3
InChi [?]:
InChI=1/C12H8N2O2S2/c1-17-12-13-8-10(18-12)14-9(16-11(8)15)7-5-3-2-4-6-7/h2-6H,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,17,14,18,13,5,9,6,11,3,4,8,12,10,2,7/E:(3,4)(5,6)/rA:18nCSCNCCSNCOCOCCCCCC/rB:s1;s2;d3;s4;d5;s3s6;s6;d8;s9;s5s10;d11;s9;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H8N2O2S2
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:9.47285
Area:447.274
Solvation:-1.709
Coulombic:-34.4404
Bond Count [?]
All:20
Single:13
Double:7
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:276.336
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:2.45
LogP (Chemaxon):3.83

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