1-(7-chloro-3-ethyl-4H-1,4-benzothiazin-2-yl)propan-1-one

C13H14ClNOS — CID 71613379

IUPAC1-(7-chloro-3-ethyl-4H-1,4-benzothiazin-2-yl)propan-1-one
SMILESCCC(=O)C1=C(CC)Nc2ccc(Cl)cc2S1
InChIInChI=1S/C13H14ClNOS/c1-3-9-13(11(16)4-2)17-12-7-8(14)5-6-10(12)15-9/h5-7,15H,3-4H2,1-2H3
InChIKeyRTTXAHAWSPTFND-UHFFFAOYSA-N
MW267.78 g/mol
LogP4.46
Rot. Bonds3

About 1-(7-chloro-3-ethyl-4H-1,4-benzothiazin-2-yl)propan-1-one

1-(7-chloro-3-ethyl-4H-1,4-benzothiazin-2-yl)propan-1-one (PubChem CID 71613379) has the molecular formula C13H14ClNOS and a molecular weight of 267.78 g/mol. Its IUPAC name is 1-(7-chloro-3-ethyl-4H-1,4-benzothiazin-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(7-chloro-3-ethyl-4H-1,4-benzothiazin-2-yl)propan-1-one
PubChem CID71613379
Molecular FormulaC13H14ClNOS
Molecular Weight267.78 g/mol
Exact Mass267.05
IUPAC Name1-(7-chloro-3-ethyl-4H-1,4-benzothiazin-2-yl)propan-1-one
SMILESCCC(=O)C1=C(CC)Nc2ccc(Cl)cc2S1
InChIInChI=1S/C13H14ClNOS/c1-3-9-13(11(16)4-2)17-12-7-8(14)5-6-10(12)15-9/h5-7,15H,3-4H2,1-2H3
InChIKeyRTTXAHAWSPTFND-UHFFFAOYSA-N
XLogP4.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.78
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-3-ethyl-4H-1,4-benzothiazin-2-yl)propan-1-one?
The IUPAC name of 1-(7-chloro-3-ethyl-4H-1,4-benzothiazin-2-yl)propan-1-one (CID 71613379) is 1-(7-chloro-3-ethyl-4H-1,4-benzothiazin-2-yl)propan-1-one.
What is the SMILES notation for 1-(7-chloro-3-ethyl-4H-1,4-benzothiazin-2-yl)propan-1-one?
The canonical SMILES for 1-(7-chloro-3-ethyl-4H-1,4-benzothiazin-2-yl)propan-1-one is CCC(=O)C1=C(CC)Nc2ccc(Cl)cc2S1.
What is the InChIKey of 1-(7-chloro-3-ethyl-4H-1,4-benzothiazin-2-yl)propan-1-one?
The InChIKey is RTTXAHAWSPTFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNOS/c1-3-9-13(11(16)4-2)17-12-7-8(14)5-6-10(12)15-9/h5-7,15H,3-4H2,1-2H3.
What are the key properties of 1-(7-chloro-3-ethyl-4H-1,4-benzothiazin-2-yl)propan-1-one?
1-(7-chloro-3-ethyl-4H-1,4-benzothiazin-2-yl)propan-1-one has a molecular weight of 267.78 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-3-ethyl-4H-1,4-benzothiazin-2-yl)propan-1-one is sourced from PubChem (CID 71613379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).