(3S)-3-[3-chloro-5-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine

C21H21ClFN3O2S2 — CID 161137235

IUPAC(3S)-3-[3-chloro-5-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
SMILESC=S1(=O)C[C@@](C)(c2sc(-c3cnc(-c4ccc(F)cc4)o3)cc2Cl)N=C(N)C1(C)C
InChIInChI=1S/C21H21ClFN3O2S2/c1-20(2)19(24)26-21(3,11-30(20,4)27)17-14(22)9-16(29-17)15-10-25-18(28-15)12-5-7-13(23)8-6-12/h5-10H,4,11H2,1-3H3,(H2,24,26)/t21-,30?/m0/s1
InChIKeyXFCKNGUTJGCMFK-UHWFRNQFSA-N
MW466.00 g/mol
LogP4.94
Rot. Bonds3

About (3S)-3-[3-chloro-5-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine

(3S)-3-[3-chloro-5-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine (PubChem CID 161137235) has the molecular formula C21H21ClFN3O2S2 and a molecular weight of 466.00 g/mol. Its IUPAC name is (3S)-3-[3-chloro-5-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3S)-3-[3-chloro-5-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
PubChem CID161137235
Molecular FormulaC21H21ClFN3O2S2
Molecular Weight466.00 g/mol
Exact Mass465.07
IUPAC Name(3S)-3-[3-chloro-5-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
SMILESC=S1(=O)C[C@@](C)(c2sc(-c3cnc(-c4ccc(F)cc4)o3)cc2Cl)N=C(N)C1(C)C
InChIInChI=1S/C21H21ClFN3O2S2/c1-20(2)19(24)26-21(3,11-30(20,4)27)17-14(22)9-16(29-17)15-10-25-18(28-15)12-5-7-13(23)8-6-12/h5-10H,4,11H2,1-3H3,(H2,24,26)/t21-,30?/m0/s1
InChIKeyXFCKNGUTJGCMFK-UHWFRNQFSA-N
XLogP4.94
TPSA81.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.00
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-chloro-5-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 123483622
(3S)-3-[3-chloro-5-(5-methyl-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
CID 161473519
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
(3S)-3-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
CID 158111900
(3S)-3-[3-chloro-5-(4-fluoro-3-methylphenyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 90137860
3-[3-chloro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 123187588
(3S)-3-[3-chloro-5-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 90138924
(3S)-3-[3-fluoro-5-[2-fluoro-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
CID 162225847
(5S)-5-[3-chloro-5-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118406552
(3S)-3-[3-fluoro-5-[5-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
CID 162225843
(5S)-5-[3-chloro-5-[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 158456500
(5S)-5-[3-chloro-5-[5-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 159847116

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-chloro-5-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3S)-3-[3-chloro-5-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine (CID 161137235) is (3S)-3-[3-chloro-5-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3S)-3-[3-chloro-5-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3S)-3-[3-chloro-5-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine is C=S1(=O)C[C@@](C)(c2sc(-c3cnc(-c4ccc(F)cc4)o3)cc2Cl)N=C(N)C1(C)C.
What is the InChIKey of (3S)-3-[3-chloro-5-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine?
The InChIKey is XFCKNGUTJGCMFK-UHWFRNQFSA-N. The full InChI is InChI=1S/C21H21ClFN3O2S2/c1-20(2)19(24)26-21(3,11-30(20,4)27)17-14(22)9-16(29-17)15-10-25-18(28-15)12-5-7-13(23)8-6-12/h5-10H,4,11H2,1-3H3,(H2,24,26)/t21-,30?/m0/s1.
What are the key properties of (3S)-3-[3-chloro-5-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine?
(3S)-3-[3-chloro-5-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine has a molecular weight of 466.00 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-chloro-5-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 161137235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).