[(1R,3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid

C22H23ClFN7O3S — CID 134281531

IUPAC[(1R,3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid
SMILESCN=[S@@]1(=O)C[C@@](C)(c2cc(-c3cn(-c4ccc(Cl)cn4)nn3)ccc2F)N=C(NC(=O)O)C1(C)C
InChIInChI=1S/C22H23ClFN7O3S/c1-21(2)19(27-20(32)33)28-22(3,12-35(21,34)25-4)15-9-13(5-7-16(15)24)17-11-31(30-29-17)18-8-6-14(23)10-26-18/h5-11H,12H2,1-4H3,(H,27,28)(H,32,33)/t22-,35+/m0/s1
InChIKeyWHOFCVUKZLBWTO-GJRHBRKLSA-N
MW519.99 g/mol
LogP3.89
Rot. Bonds3

About [(1R,3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid

[(1R,3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid (PubChem CID 134281531) has the molecular formula C22H23ClFN7O3S and a molecular weight of 519.99 g/mol. Its IUPAC name is [(1R,3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid.

Molecular Properties

Compound Name[(1R,3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid
PubChem CID134281531
Molecular FormulaC22H23ClFN7O3S
Molecular Weight519.99 g/mol
Exact Mass519.13
IUPAC Name[(1R,3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid
SMILESCN=[S@@]1(=O)C[C@@](C)(c2cc(-c3cn(-c4ccc(Cl)cn4)nn3)ccc2F)N=C(NC(=O)O)C1(C)C
InChIInChI=1S/C22H23ClFN7O3S/c1-21(2)19(27-20(32)33)28-22(3,12-35(21,34)25-4)15-9-13(5-7-16(15)24)17-11-31(30-29-17)18-8-6-14(23)10-26-18/h5-11H,12H2,1-4H3,(H,27,28)(H,32,33)/t22-,35+/m0/s1
InChIKeyWHOFCVUKZLBWTO-GJRHBRKLSA-N
XLogP3.89
TPSA134.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.99
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1R,3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid?
The IUPAC name of [(1R,3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid (CID 134281531) is [(1R,3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid.
What is the SMILES notation for [(1R,3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid?
The canonical SMILES for [(1R,3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid is CN=[S@@]1(=O)C[C@@](C)(c2cc(-c3cn(-c4ccc(Cl)cn4)nn3)ccc2F)N=C(NC(=O)O)C1(C)C.
What is the InChIKey of [(1R,3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid?
The InChIKey is WHOFCVUKZLBWTO-GJRHBRKLSA-N. The full InChI is InChI=1S/C22H23ClFN7O3S/c1-21(2)19(27-20(32)33)28-22(3,12-35(21,34)25-4)15-9-13(5-7-16(15)24)17-11-31(30-29-17)18-8-6-14(23)10-26-18/h5-11H,12H2,1-4H3,(H,27,28)(H,32,33)/t22-,35+/m0/s1.
What are the key properties of [(1R,3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid?
[(1R,3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid has a molecular weight of 519.99 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-[5-[1-(5-chloro-2-pyridinyl)triazol-4-yl]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamic acid is sourced from PubChem (CID 134281531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).