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Chemical ID: 4096825
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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