3-[5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile

C19H19ClFN3OS2 — CID 157437602

IUPAC3-[5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile
SMILESC=S1(=O)C[C@@](C)(c2sc(-c3cccc(C#N)c3F)cc2Cl)N=C(N)C1(C)C
InChIInChI=1S/C19H19ClFN3OS2/c1-18(2)17(23)24-19(3,10-27(18,4)25)16-13(20)8-14(26-16)12-7-5-6-11(9-22)15(12)21/h5-8H,4,10H2,1-3H3,(H2,23,24)/t19-,27?/m0/s1
InChIKeyRJFNTNSHHHWJAL-JDEXWRGDSA-N
MW423.97 g/mol
LogP4.16
Rot. Bonds2

About 3-[5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile

3-[5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile (PubChem CID 157437602) has the molecular formula C19H19ClFN3OS2 and a molecular weight of 423.97 g/mol. Its IUPAC name is 3-[5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile
PubChem CID157437602
Molecular FormulaC19H19ClFN3OS2
Molecular Weight423.97 g/mol
Exact Mass423.06
IUPAC Name3-[5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile
SMILESC=S1(=O)C[C@@](C)(c2sc(-c3cccc(C#N)c3F)cc2Cl)N=C(N)C1(C)C
InChIInChI=1S/C19H19ClFN3OS2/c1-18(2)17(23)24-19(3,10-27(18,4)25)16-13(20)8-14(26-16)12-7-5-6-11(9-22)15(12)21/h5-8H,4,10H2,1-3H3,(H2,23,24)/t19-,27?/m0/s1
InChIKeyRJFNTNSHHHWJAL-JDEXWRGDSA-N
XLogP4.16
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 3-[5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile (CID 157437602) is 3-[5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile is C=S1(=O)C[C@@](C)(c2sc(-c3cccc(C#N)c3F)cc2Cl)N=C(N)C1(C)C.
What is the InChIKey of 3-[5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile?
The InChIKey is RJFNTNSHHHWJAL-JDEXWRGDSA-N. The full InChI is InChI=1S/C19H19ClFN3OS2/c1-18(2)17(23)24-19(3,10-27(18,4)25)16-13(20)8-14(26-16)12-7-5-6-11(9-22)15(12)21/h5-8H,4,10H2,1-3H3,(H2,23,24)/t19-,27?/m0/s1.
What are the key properties of 3-[5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile?
3-[5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile has a molecular weight of 423.97 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 157437602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).