5-(5-methylthiophen-2-yl)-1-oxo-1,4-thiazinane-3-carboxylic acid

C10H13NO3S2 — CID 65170863

IUPAC5-(5-methylthiophen-2-yl)-1-oxo-1,4-thiazinane-3-carboxylic acid
SMILESCc1ccc(C2CS(=O)CC(C(=O)O)N2)s1
InChIInChI=1S/C10H13NO3S2/c1-6-2-3-9(15-6)7-4-16(14)5-8(11-7)10(12)13/h2-3,7-8,11H,4-5H2,1H3,(H,12,13)
InChIKeyQDGHTGOPTIDAFW-UHFFFAOYSA-N
MW259.35 g/mol
LogP0.90
Rot. Bonds2

About 5-(5-methylthiophen-2-yl)-1-oxo-1,4-thiazinane-3-carboxylic acid

5-(5-methylthiophen-2-yl)-1-oxo-1,4-thiazinane-3-carboxylic acid (PubChem CID 65170863) has the molecular formula C10H13NO3S2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 5-(5-methylthiophen-2-yl)-1-oxo-1,4-thiazinane-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-methylthiophen-2-yl)-1-oxo-1,4-thiazinane-3-carboxylic acid
PubChem CID65170863
Molecular FormulaC10H13NO3S2
Molecular Weight259.35 g/mol
Exact Mass259.03
IUPAC Name5-(5-methylthiophen-2-yl)-1-oxo-1,4-thiazinane-3-carboxylic acid
SMILESCc1ccc(C2CS(=O)CC(C(=O)O)N2)s1
InChIInChI=1S/C10H13NO3S2/c1-6-2-3-9(15-6)7-4-16(14)5-8(11-7)10(12)13/h2-3,7-8,11H,4-5H2,1H3,(H,12,13)
InChIKeyQDGHTGOPTIDAFW-UHFFFAOYSA-N
XLogP0.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methylthiophen-2-yl)-1-oxo-1,4-thiazinane-3-carboxylic acid?
The IUPAC name of 5-(5-methylthiophen-2-yl)-1-oxo-1,4-thiazinane-3-carboxylic acid (CID 65170863) is 5-(5-methylthiophen-2-yl)-1-oxo-1,4-thiazinane-3-carboxylic acid.
What is the SMILES notation for 5-(5-methylthiophen-2-yl)-1-oxo-1,4-thiazinane-3-carboxylic acid?
The canonical SMILES for 5-(5-methylthiophen-2-yl)-1-oxo-1,4-thiazinane-3-carboxylic acid is Cc1ccc(C2CS(=O)CC(C(=O)O)N2)s1.
What is the InChIKey of 5-(5-methylthiophen-2-yl)-1-oxo-1,4-thiazinane-3-carboxylic acid?
The InChIKey is QDGHTGOPTIDAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S2/c1-6-2-3-9(15-6)7-4-16(14)5-8(11-7)10(12)13/h2-3,7-8,11H,4-5H2,1H3,(H,12,13).
What are the key properties of 5-(5-methylthiophen-2-yl)-1-oxo-1,4-thiazinane-3-carboxylic acid?
5-(5-methylthiophen-2-yl)-1-oxo-1,4-thiazinane-3-carboxylic acid has a molecular weight of 259.35 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylthiophen-2-yl)-1-oxo-1,4-thiazinane-3-carboxylic acid is sourced from PubChem (CID 65170863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).