2-phenyl-3-prop-1-en-2-yl-3,4-dihydro-2H-1,4-benzothiazine

C17H17NS — CID 134915868

IUPAC2-phenyl-3-prop-1-en-2-yl-3,4-dihydro-2H-1,4-benzothiazine
SMILESC=C(C)C1Nc2ccccc2SC1c1ccccc1
InChIInChI=1S/C17H17NS/c1-12(2)16-17(13-8-4-3-5-9-13)19-15-11-7-6-10-14(15)18-16/h3-11,16-18H,1H2,2H3
InChIKeyPOTLDEKPOKSJMV-UHFFFAOYSA-N
MW267.40 g/mol
LogP4.89
Rot. Bonds2

About 2-phenyl-3-prop-1-en-2-yl-3,4-dihydro-2H-1,4-benzothiazine

2-phenyl-3-prop-1-en-2-yl-3,4-dihydro-2H-1,4-benzothiazine (PubChem CID 134915868) has the molecular formula C17H17NS and a molecular weight of 267.40 g/mol. Its IUPAC name is 2-phenyl-3-prop-1-en-2-yl-3,4-dihydro-2H-1,4-benzothiazine.

Molecular Properties

Compound Name2-phenyl-3-prop-1-en-2-yl-3,4-dihydro-2H-1,4-benzothiazine
PubChem CID134915868
Molecular FormulaC17H17NS
Molecular Weight267.40 g/mol
Exact Mass267.11
IUPAC Name2-phenyl-3-prop-1-en-2-yl-3,4-dihydro-2H-1,4-benzothiazine
SMILESC=C(C)C1Nc2ccccc2SC1c1ccccc1
InChIInChI=1S/C17H17NS/c1-12(2)16-17(13-8-4-3-5-9-13)19-15-11-7-6-10-14(15)18-16/h3-11,16-18H,1H2,2H3
InChIKeyPOTLDEKPOKSJMV-UHFFFAOYSA-N
XLogP4.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-prop-1-en-2-yl-3,4-dihydro-2H-1,4-benzothiazine?
The IUPAC name of 2-phenyl-3-prop-1-en-2-yl-3,4-dihydro-2H-1,4-benzothiazine (CID 134915868) is 2-phenyl-3-prop-1-en-2-yl-3,4-dihydro-2H-1,4-benzothiazine.
What is the SMILES notation for 2-phenyl-3-prop-1-en-2-yl-3,4-dihydro-2H-1,4-benzothiazine?
The canonical SMILES for 2-phenyl-3-prop-1-en-2-yl-3,4-dihydro-2H-1,4-benzothiazine is C=C(C)C1Nc2ccccc2SC1c1ccccc1.
What is the InChIKey of 2-phenyl-3-prop-1-en-2-yl-3,4-dihydro-2H-1,4-benzothiazine?
The InChIKey is POTLDEKPOKSJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NS/c1-12(2)16-17(13-8-4-3-5-9-13)19-15-11-7-6-10-14(15)18-16/h3-11,16-18H,1H2,2H3.
What are the key properties of 2-phenyl-3-prop-1-en-2-yl-3,4-dihydro-2H-1,4-benzothiazine?
2-phenyl-3-prop-1-en-2-yl-3,4-dihydro-2H-1,4-benzothiazine has a molecular weight of 267.40 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-prop-1-en-2-yl-3,4-dihydro-2H-1,4-benzothiazine is sourced from PubChem (CID 134915868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).