(2Z)-2-benzylidene-N-butan-2-yl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide

C27H25FN2O2S — CID 46374129

IUPAC(2Z)-2-benzylidene-N-butan-2-yl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCCC(C)NC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)/C(=C/c1ccccc1)S2
InChIInChI=1S/C27H25FN2O2S/c1-3-18(2)29-26(31)21-11-14-24-23(16-21)30(17-20-9-12-22(28)13-10-20)27(32)25(33-24)15-19-7-5-4-6-8-19/h4-16,18H,3,17H2,1-2H3,(H,29,31)/b25-15-
InChIKeyLRIFPZAWALTJMM-MYYYXRDXSA-N
MW460.57 g/mol
LogP6.03
Rot. Bonds6

About (2Z)-2-benzylidene-N-butan-2-yl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide

(2Z)-2-benzylidene-N-butan-2-yl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 46374129) has the molecular formula C27H25FN2O2S and a molecular weight of 460.57 g/mol. Its IUPAC name is (2Z)-2-benzylidene-N-butan-2-yl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2Z)-2-benzylidene-N-butan-2-yl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID46374129
Molecular FormulaC27H25FN2O2S
Molecular Weight460.57 g/mol
Exact Mass460.16
IUPAC Name(2Z)-2-benzylidene-N-butan-2-yl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCCC(C)NC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)/C(=C/c1ccccc1)S2
InChIInChI=1S/C27H25FN2O2S/c1-3-18(2)29-26(31)21-11-14-24-23(16-21)30(17-20-9-12-22(28)13-10-20)27(32)25(33-24)15-19-7-5-4-6-8-19/h4-16,18H,3,17H2,1-2H3,(H,29,31)/b25-15-
InChIKeyLRIFPZAWALTJMM-MYYYXRDXSA-N
XLogP6.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 56.03
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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Related Compounds

(2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-(4-methylcyclohexyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 6154457
2-benzylidene-4-[(4-fluorophenyl)methyl]-6-(piperidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 4576350
4-[(Z)-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(1-phenylethyl)benzamide
CID 46250019
ethyl 4-[(2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonyl]piperazine-1-carboxylate
CID 6154447
N-benzyl-2-benzylidene-4-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5146111
(2Z)-2-benzylidene-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 129431073
(2Z)-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 6159753
2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 4595373
N-[1-(1-adamantyl)ethyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 171153630
4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoate
CID 3621378
(2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one
CID 46374116
N-[(4-fluorophenyl)methyl]-4-[(E)-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46373565

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-N-butan-2-yl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2Z)-2-benzylidene-N-butan-2-yl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 46374129) is (2Z)-2-benzylidene-N-butan-2-yl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2Z)-2-benzylidene-N-butan-2-yl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2Z)-2-benzylidene-N-butan-2-yl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is CCC(C)NC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)/C(=C/c1ccccc1)S2.
What is the InChIKey of (2Z)-2-benzylidene-N-butan-2-yl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is LRIFPZAWALTJMM-MYYYXRDXSA-N. The full InChI is InChI=1S/C27H25FN2O2S/c1-3-18(2)29-26(31)21-11-14-24-23(16-21)30(17-20-9-12-22(28)13-10-20)27(32)25(33-24)15-19-7-5-4-6-8-19/h4-16,18H,3,17H2,1-2H3,(H,29,31)/b25-15-.
What are the key properties of (2Z)-2-benzylidene-N-butan-2-yl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
(2Z)-2-benzylidene-N-butan-2-yl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 460.57 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidene-N-butan-2-yl-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46374129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).