2,2-dimethyl-3-oxo-4-propyl-1,4-benzothiazine-7-carbaldehyde

C14H17NO2S — CID 84616055

IUPAC2,2-dimethyl-3-oxo-4-propyl-1,4-benzothiazine-7-carbaldehyde
SMILESCCCN1C(=O)C(C)(C)Sc2cc(C=O)ccc21
InChIInChI=1S/C14H17NO2S/c1-4-7-15-11-6-5-10(9-16)8-12(11)18-14(2,3)13(15)17/h5-6,8-9H,4,7H2,1-3H3
InChIKeyDCIXNWCMYMVSPD-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.13
Rot. Bonds3

About 2,2-dimethyl-3-oxo-4-propyl-1,4-benzothiazine-7-carbaldehyde

2,2-dimethyl-3-oxo-4-propyl-1,4-benzothiazine-7-carbaldehyde (PubChem CID 84616055) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxo-4-propyl-1,4-benzothiazine-7-carbaldehyde.

Molecular Properties

Compound Name2,2-dimethyl-3-oxo-4-propyl-1,4-benzothiazine-7-carbaldehyde
PubChem CID84616055
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name2,2-dimethyl-3-oxo-4-propyl-1,4-benzothiazine-7-carbaldehyde
SMILESCCCN1C(=O)C(C)(C)Sc2cc(C=O)ccc21
InChIInChI=1S/C14H17NO2S/c1-4-7-15-11-6-5-10(9-16)8-12(11)18-14(2,3)13(15)17/h5-6,8-9H,4,7H2,1-3H3
InChIKeyDCIXNWCMYMVSPD-UHFFFAOYSA-N
XLogP3.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2,2,4-trimethyl-3-oxo-1,4-benzothiazine-7-carbaldehyde
CID 84616060
2,2-dimethyl-7-propanoyl-4-propyl-1,4-benzothiazin-3-one
CID 84615413
2,2-dimethyl-6-propanoyl-4-propyl-1,4-benzothiazin-3-one
CID 84615023
7-amino-4-[2-(dimethylamino)ethyl]-2,2-dimethyl-1,4-benzothiazin-3-one
CID 84615507
7-amino-2,2-dimethyl-4-(2-methylpropyl)-1,4-benzothiazin-3-one
CID 84615500
7-amino-2,2-dimethyl-4-prop-2-ynyl-1,4-benzothiazin-3-one
CID 84615511
10-hexyl-7-thiophen-3-ylphenothiazine-3-carbaldehyde
CID 132511357
3,3,5-trimethyl-1-propylindol-2-one
CID 69481776
7-amino-2,2,4-trimethyl-1,4-benzothiazin-3-one
CID 84615499
7-bromo-2,2,4-trimethyl-1,4-benzothiazin-3-one
CID 84615700
8-methoxy-2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde
CID 82155652
2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)-N-methylacetamide
CID 84615505

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-oxo-4-propyl-1,4-benzothiazine-7-carbaldehyde?
The IUPAC name of 2,2-dimethyl-3-oxo-4-propyl-1,4-benzothiazine-7-carbaldehyde (CID 84616055) is 2,2-dimethyl-3-oxo-4-propyl-1,4-benzothiazine-7-carbaldehyde.
What is the SMILES notation for 2,2-dimethyl-3-oxo-4-propyl-1,4-benzothiazine-7-carbaldehyde?
The canonical SMILES for 2,2-dimethyl-3-oxo-4-propyl-1,4-benzothiazine-7-carbaldehyde is CCCN1C(=O)C(C)(C)Sc2cc(C=O)ccc21.
What is the InChIKey of 2,2-dimethyl-3-oxo-4-propyl-1,4-benzothiazine-7-carbaldehyde?
The InChIKey is DCIXNWCMYMVSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-4-7-15-11-6-5-10(9-16)8-12(11)18-14(2,3)13(15)17/h5-6,8-9H,4,7H2,1-3H3.
What are the key properties of 2,2-dimethyl-3-oxo-4-propyl-1,4-benzothiazine-7-carbaldehyde?
2,2-dimethyl-3-oxo-4-propyl-1,4-benzothiazine-7-carbaldehyde has a molecular weight of 263.36 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxo-4-propyl-1,4-benzothiazine-7-carbaldehyde is sourced from PubChem (CID 84616055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).