4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide

C33H27ClN2O2S — CID 6270842

IUPAC4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
SMILESO=C(NC1CCCc2ccccc21)c1ccc(/C=C2/Sc3ccccc3N(Cc3cccc(Cl)c3)C2=O)cc1
InChIInChI=1S/C33H27ClN2O2S/c34-26-10-5-7-23(19-26)21-36-29-13-3-4-14-30(29)39-31(33(36)38)20-22-15-17-25(18-16-22)32(37)35-28-12-6-9-24-8-1-2-11-27(24)28/h1-5,7-8,10-11,13-20,28H,6,9,12,21H2,(H,35,37)/b31-20+
InChIKeyIHEUSWFZKWSRKP-AJBULDERSA-N
MW551.11 g/mol
LogP7.83
Rot. Bonds5

About 4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide

4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide (PubChem CID 6270842) has the molecular formula C33H27ClN2O2S and a molecular weight of 551.11 g/mol. Its IUPAC name is 4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide.

Molecular Properties

Compound Name4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
PubChem CID6270842
Molecular FormulaC33H27ClN2O2S
Molecular Weight551.11 g/mol
Exact Mass550.15
IUPAC Name4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
SMILESO=C(NC1CCCc2ccccc21)c1ccc(/C=C2/Sc3ccccc3N(Cc3cccc(Cl)c3)C2=O)cc1
InChIInChI=1S/C33H27ClN2O2S/c34-26-10-5-7-23(19-26)21-36-29-13-3-4-14-30(29)39-31(33(36)38)20-22-15-17-25(18-16-22)32(37)35-28-12-6-9-24-8-1-2-11-27(24)28/h1-5,7-8,10-11,13-20,28H,6,9,12,21H2,(H,35,37)/b31-20+
InChIKeyIHEUSWFZKWSRKP-AJBULDERSA-N
XLogP7.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.11
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide?
The IUPAC name of 4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide (CID 6270842) is 4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide.
What is the SMILES notation for 4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide?
The canonical SMILES for 4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide is O=C(NC1CCCc2ccccc21)c1ccc(/C=C2/Sc3ccccc3N(Cc3cccc(Cl)c3)C2=O)cc1.
What is the InChIKey of 4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide?
The InChIKey is IHEUSWFZKWSRKP-AJBULDERSA-N. The full InChI is InChI=1S/C33H27ClN2O2S/c34-26-10-5-7-23(19-26)21-36-29-13-3-4-14-30(29)39-31(33(36)38)20-22-15-17-25(18-16-22)32(37)35-28-12-6-9-24-8-1-2-11-27(24)28/h1-5,7-8,10-11,13-20,28H,6,9,12,21H2,(H,35,37)/b31-20+.
What are the key properties of 4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide?
4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide has a molecular weight of 551.11 g/mol, XLogP of 7.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide is sourced from PubChem (CID 6270842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).