Chemical ID: 4096825

c1ccc(cc1)CSC2=C(C(=O)NC(S2)c3ccccc3O)C#N
Chemical ID:
4096825
Name [?]:
6-benzylsulfanyl-2-(2-hydroxyphenyl)-4-oxo-2,3-dihydro-1,3-thiazine-5-carbonitrile
SMILES [?]:
c1ccc(cc1)CSC2=C(C(=O)NC(S2)c3ccccc3O)C#N
InChi [?]:
InChI=1/C18H14N2O2S2/c19-10-14-16(22)20-17(13-8-4-5-9-15(13)21)24-18(14)23-11-12-6-2-1-3-7-12/h1-9,17,21H,11H2,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,18,19,3,5,17,20,23,7,4,16,10,21,11,14,9,24,13,22,12,8,15/E:(2,3)(6,7)/rA:24cCCCCCCCSCCCONCSCCCCCCOCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;s11;s13;s9s14;s14;s16;d17;s18;d19;d16s20;s21;s10;t23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H14N2O2S2
All Atoms:24
Heavy Atoms:24
Chiral Atoms:1
ZAP Information [?]
Total:10.4587
Area:552.024
Solvation:-3.3419
Coulombic:-44.3601
Bond Count [?]
All:26
Single:17
Double:8
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:354.448
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:3.06
LogP (Chemaxon):4.13

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