[(3R)-3-(5-bromo-2-fluoro-3-pyridinyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamic acid

C15H19BrFN3O5S — CID 90301221

IUPAC[(3R)-3-(5-bromo-2-fluoro-3-pyridinyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamic acid
SMILESCC1(C)C(NC(=O)O)=N[C@](C)(c2cc(Br)cnc2F)C(CCO)S1(=O)=O
InChIInChI=1S/C15H19BrFN3O5S/c1-14(2)12(19-13(22)23)20-15(3,10(4-5-21)26(14,24)25)9-6-8(16)7-18-11(9)17/h6-7,10,21H,4-5H2,1-3H3,(H,19,20)(H,22,23)/t10?,15-/m1/s1
InChIKeyBFQATMFBIFNBKP-GENIYJEYSA-N
MW452.30 g/mol
LogP1.82
Rot. Bonds3

About [(3R)-3-(5-bromo-2-fluoro-3-pyridinyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamic acid

[(3R)-3-(5-bromo-2-fluoro-3-pyridinyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamic acid (PubChem CID 90301221) has the molecular formula C15H19BrFN3O5S and a molecular weight of 452.30 g/mol. Its IUPAC name is [(3R)-3-(5-bromo-2-fluoro-3-pyridinyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamic acid.

Molecular Properties

Compound Name[(3R)-3-(5-bromo-2-fluoro-3-pyridinyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamic acid
PubChem CID90301221
Molecular FormulaC15H19BrFN3O5S
Molecular Weight452.30 g/mol
Exact Mass451.02
IUPAC Name[(3R)-3-(5-bromo-2-fluoro-3-pyridinyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamic acid
SMILESCC1(C)C(NC(=O)O)=N[C@](C)(c2cc(Br)cnc2F)C(CCO)S1(=O)=O
InChIInChI=1S/C15H19BrFN3O5S/c1-14(2)12(19-13(22)23)20-15(3,10(4-5-21)26(14,24)25)9-6-8(16)7-18-11(9)17/h6-7,10,21H,4-5H2,1-3H3,(H,19,20)(H,22,23)/t10?,15-/m1/s1
InChIKeyBFQATMFBIFNBKP-GENIYJEYSA-N
XLogP1.82
TPSA128.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.30
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(5-bromo-2-fluoro-3-pyridinyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamic acid?
The IUPAC name of [(3R)-3-(5-bromo-2-fluoro-3-pyridinyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamic acid (CID 90301221) is [(3R)-3-(5-bromo-2-fluoro-3-pyridinyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamic acid.
What is the SMILES notation for [(3R)-3-(5-bromo-2-fluoro-3-pyridinyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamic acid?
The canonical SMILES for [(3R)-3-(5-bromo-2-fluoro-3-pyridinyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamic acid is CC1(C)C(NC(=O)O)=N[C@](C)(c2cc(Br)cnc2F)C(CCO)S1(=O)=O.
What is the InChIKey of [(3R)-3-(5-bromo-2-fluoro-3-pyridinyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamic acid?
The InChIKey is BFQATMFBIFNBKP-GENIYJEYSA-N. The full InChI is InChI=1S/C15H19BrFN3O5S/c1-14(2)12(19-13(22)23)20-15(3,10(4-5-21)26(14,24)25)9-6-8(16)7-18-11(9)17/h6-7,10,21H,4-5H2,1-3H3,(H,19,20)(H,22,23)/t10?,15-/m1/s1.
What are the key properties of [(3R)-3-(5-bromo-2-fluoro-3-pyridinyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamic acid?
[(3R)-3-(5-bromo-2-fluoro-3-pyridinyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamic acid has a molecular weight of 452.30 g/mol, XLogP of 1.82, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(5-bromo-2-fluoro-3-pyridinyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamic acid is sourced from PubChem (CID 90301221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).