2-[6-methyl-3-oxo-5-(4-propan-2-ylphenyl)-1,4-thiazin-4-yl]acetic acid

C16H19NO3S — CID 82058251

IUPAC2-[6-methyl-3-oxo-5-(4-propan-2-ylphenyl)-1,4-thiazin-4-yl]acetic acid
SMILESCC1=C(c2ccc(C(C)C)cc2)N(CC(=O)O)C(=O)CS1
InChIInChI=1S/C16H19NO3S/c1-10(2)12-4-6-13(7-5-12)16-11(3)21-9-14(18)17(16)8-15(19)20/h4-7,10H,8-9H2,1-3H3,(H,19,20)
InChIKeyNCTRVASOTIZTCW-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.16
Rot. Bonds4

About 2-[6-methyl-3-oxo-5-(4-propan-2-ylphenyl)-1,4-thiazin-4-yl]acetic acid

2-[6-methyl-3-oxo-5-(4-propan-2-ylphenyl)-1,4-thiazin-4-yl]acetic acid (PubChem CID 82058251) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[6-methyl-3-oxo-5-(4-propan-2-ylphenyl)-1,4-thiazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[6-methyl-3-oxo-5-(4-propan-2-ylphenyl)-1,4-thiazin-4-yl]acetic acid
PubChem CID82058251
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name2-[6-methyl-3-oxo-5-(4-propan-2-ylphenyl)-1,4-thiazin-4-yl]acetic acid
SMILESCC1=C(c2ccc(C(C)C)cc2)N(CC(=O)O)C(=O)CS1
InChIInChI=1S/C16H19NO3S/c1-10(2)12-4-6-13(7-5-12)16-11(3)21-9-14(18)17(16)8-15(19)20/h4-7,10H,8-9H2,1-3H3,(H,19,20)
InChIKeyNCTRVASOTIZTCW-UHFFFAOYSA-N
XLogP3.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-3-oxo-5-(4-propan-2-ylphenyl)-1,4-thiazin-4-yl]acetic acid?
The IUPAC name of 2-[6-methyl-3-oxo-5-(4-propan-2-ylphenyl)-1,4-thiazin-4-yl]acetic acid (CID 82058251) is 2-[6-methyl-3-oxo-5-(4-propan-2-ylphenyl)-1,4-thiazin-4-yl]acetic acid.
What is the SMILES notation for 2-[6-methyl-3-oxo-5-(4-propan-2-ylphenyl)-1,4-thiazin-4-yl]acetic acid?
The canonical SMILES for 2-[6-methyl-3-oxo-5-(4-propan-2-ylphenyl)-1,4-thiazin-4-yl]acetic acid is CC1=C(c2ccc(C(C)C)cc2)N(CC(=O)O)C(=O)CS1.
What is the InChIKey of 2-[6-methyl-3-oxo-5-(4-propan-2-ylphenyl)-1,4-thiazin-4-yl]acetic acid?
The InChIKey is NCTRVASOTIZTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-10(2)12-4-6-13(7-5-12)16-11(3)21-9-14(18)17(16)8-15(19)20/h4-7,10H,8-9H2,1-3H3,(H,19,20).
What are the key properties of 2-[6-methyl-3-oxo-5-(4-propan-2-ylphenyl)-1,4-thiazin-4-yl]acetic acid?
2-[6-methyl-3-oxo-5-(4-propan-2-ylphenyl)-1,4-thiazin-4-yl]acetic acid has a molecular weight of 305.40 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-3-oxo-5-(4-propan-2-ylphenyl)-1,4-thiazin-4-yl]acetic acid is sourced from PubChem (CID 82058251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).