8-(4-formylphenyl)phosphanyl-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid

C18H20NO3PS — CID 134405419

IUPAC8-(4-formylphenyl)phosphanyl-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid
SMILESCC1(C)CC2=NC(C(=O)O)CSC2=C(Pc2ccc(C=O)cc2)C1
InChIInChI=1S/C18H20NO3PS/c1-18(2)7-13-16(24-10-14(19-13)17(21)22)15(8-18)23-12-5-3-11(9-20)4-6-12/h3-6,9,14,23H,7-8,10H2,1-2H3,(H,21,22)
InChIKeyYAYNUXCHZIFSKY-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.48
Rot. Bonds4

About 8-(4-formylphenyl)phosphanyl-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid

8-(4-formylphenyl)phosphanyl-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid (PubChem CID 134405419) has the molecular formula C18H20NO3PS and a molecular weight of 361.40 g/mol. Its IUPAC name is 8-(4-formylphenyl)phosphanyl-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid.

Molecular Properties

Compound Name8-(4-formylphenyl)phosphanyl-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid
PubChem CID134405419
Molecular FormulaC18H20NO3PS
Molecular Weight361.40 g/mol
Exact Mass361.09
IUPAC Name8-(4-formylphenyl)phosphanyl-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid
SMILESCC1(C)CC2=NC(C(=O)O)CSC2=C(Pc2ccc(C=O)cc2)C1
InChIInChI=1S/C18H20NO3PS/c1-18(2)7-13-16(24-10-14(19-13)17(21)22)15(8-18)23-12-5-3-11(9-20)4-6-12/h3-6,9,14,23H,7-8,10H2,1-2H3,(H,21,22)
InChIKeyYAYNUXCHZIFSKY-UHFFFAOYSA-N
XLogP3.48
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-formylphenyl)phosphanyl-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid?
The IUPAC name of 8-(4-formylphenyl)phosphanyl-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid (CID 134405419) is 8-(4-formylphenyl)phosphanyl-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid.
What is the SMILES notation for 8-(4-formylphenyl)phosphanyl-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid?
The canonical SMILES for 8-(4-formylphenyl)phosphanyl-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid is CC1(C)CC2=NC(C(=O)O)CSC2=C(Pc2ccc(C=O)cc2)C1.
What is the InChIKey of 8-(4-formylphenyl)phosphanyl-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid?
The InChIKey is YAYNUXCHZIFSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20NO3PS/c1-18(2)7-13-16(24-10-14(19-13)17(21)22)15(8-18)23-12-5-3-11(9-20)4-6-12/h3-6,9,14,23H,7-8,10H2,1-2H3,(H,21,22).
What are the key properties of 8-(4-formylphenyl)phosphanyl-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid?
8-(4-formylphenyl)phosphanyl-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid has a molecular weight of 361.40 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-formylphenyl)phosphanyl-6,6-dimethyl-2,3,5,7-tetrahydro-1,4-benzothiazine-3-carboxylic acid is sourced from PubChem (CID 134405419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).