Chemical ID: 4692862

CN1c2ccsc2C(=NNC(=O)c3cccc(c3)C(F)(F)F)CS1(=O)=O
Chemical ID:
4692862
Name [?]:
N-[(2-methyl-3,3-dioxo-3$l^{6},7-dithia-2-azabicyclo[4.3.0]nona-8,10-dien-5-ylidene)amino]-3-(trifluoromethyl)benzamide
SMILES [?]:
CN1c2ccsc2C(=NNC(=O)c3cccc(c3)C(F)(F)F)CS1(=O)=O
InChi [?]:
InChI=1/C15H12F3N3O3S2/c1-21-12-5-6-25-13(12)11(8-26(21,23)24)19-20-14(22)9-3-2-4-10(7-9)15(16,17)18/h2-7H,8H2,1H3,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,15,14,16,4,5,18,23,13,17,8,3,7,11,19,20,21,22,9,10,2,12,25,26,6,24/E:(16,17,18)(23,24)/CRV:26.6/rA:26cCNCCCSCCNNCOCCCCCCCFFFCSOO/rB:s1;s2;s3;d4;s5;d3s6;s7;w8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;s19;s19;s19;s8;s2s23;d24;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H12F3N3O3S2
All Atoms:26
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:8.39511
Area:535.632
Solvation:-4.99568
Coulombic:-43.1536
Bond Count [?]
All:28
Single:19
Double:9
Rotors:4
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:403.401
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.41
LogP (Chemaxon):2.01

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