Chemical ID: 7427195

COc1cccc(c1)CN2C3CS(=O)(=O)CC3SC2=NC(=O)CC#N
Chemical ID:
7427195
Name [?]:
N-[8-[(3-methoxyphenyl)methyl]-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene]-3-nitrido-propanamide
SMILES [?]:
COc1cccc(c1)CN2C3CS(=O)(=O)CC3SC2=NC(=O)CC#N
InChi [?]:
InChI=1/C16H17N3O4S2/c1-23-12-4-2-3-11(7-12)8-19-13-9-25(21,22)10-14(13)24-16(19)18-15(20)5-6-17/h2-4,7,13-14H,5,8-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,6,4,23,24,8,9,12,16,7,3,11,17,21,19,25,20,10,22,14,15,2,18,13/E:(21,22)/CRV:25.6/rA:25cCOCCCCCCCNCCSOOCCSCNCOCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s11;s12;d13;d13;s13;s11s16;s17;s10s18;w19;s20;d21;s21;s23;t24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H17N3O4S2
All Atoms:42
Heavy Atoms:25
Chiral Atoms:2
ZAP Information [?]
Total:6.4189
Area:547.62
Solvation:-7.2716
Coulombic:-30.706
Bond Count [?]
All:27
Single:19
Double:7
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:379.456
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:1.71
LogP (Chemaxon):1.12

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