(2Z)-N-(2,2-dimethoxyethyl)-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide

C21H21FN2O4S — CID 23863719

IUPAC(2Z)-N-(2,2-dimethoxyethyl)-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
SMILESCOC(CNC(=O)/C=C1\Sc2ccccc2N(Cc2ccccc2F)C1=O)OC
InChIInChI=1S/C21H21FN2O4S/c1-27-20(28-2)12-23-19(25)11-18-21(26)24(13-14-7-3-4-8-15(14)22)16-9-5-6-10-17(16)29-18/h3-11,20H,12-13H2,1-2H3,(H,23,25)/b18-11-
InChIKeyMNZCBFPXTPGBPX-WQRHYEAKSA-N
MW416.47 g/mol
LogP3.08
Rot. Bonds7

About (2Z)-N-(2,2-dimethoxyethyl)-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide

(2Z)-N-(2,2-dimethoxyethyl)-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide (PubChem CID 23863719) has the molecular formula C21H21FN2O4S and a molecular weight of 416.47 g/mol. Its IUPAC name is (2Z)-N-(2,2-dimethoxyethyl)-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide.

Molecular Properties

Compound Name(2Z)-N-(2,2-dimethoxyethyl)-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
PubChem CID23863719
Molecular FormulaC21H21FN2O4S
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC Name(2Z)-N-(2,2-dimethoxyethyl)-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
SMILESCOC(CNC(=O)/C=C1\Sc2ccccc2N(Cc2ccccc2F)C1=O)OC
InChIInChI=1S/C21H21FN2O4S/c1-27-20(28-2)12-23-19(25)11-18-21(26)24(13-14-7-3-4-8-15(14)22)16-9-5-6-10-17(16)29-18/h3-11,20H,12-13H2,1-2H3,(H,23,25)/b18-11-
InChIKeyMNZCBFPXTPGBPX-WQRHYEAKSA-N
XLogP3.08
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-N-(2,2-dimethoxyethyl)-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide?
The IUPAC name of (2Z)-N-(2,2-dimethoxyethyl)-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide (CID 23863719) is (2Z)-N-(2,2-dimethoxyethyl)-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide.
What is the SMILES notation for (2Z)-N-(2,2-dimethoxyethyl)-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide?
The canonical SMILES for (2Z)-N-(2,2-dimethoxyethyl)-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide is COC(CNC(=O)/C=C1\Sc2ccccc2N(Cc2ccccc2F)C1=O)OC.
What is the InChIKey of (2Z)-N-(2,2-dimethoxyethyl)-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide?
The InChIKey is MNZCBFPXTPGBPX-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H21FN2O4S/c1-27-20(28-2)12-23-19(25)11-18-21(26)24(13-14-7-3-4-8-15(14)22)16-9-5-6-10-17(16)29-18/h3-11,20H,12-13H2,1-2H3,(H,23,25)/b18-11-.
What are the key properties of (2Z)-N-(2,2-dimethoxyethyl)-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide?
(2Z)-N-(2,2-dimethoxyethyl)-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide has a molecular weight of 416.47 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-(2,2-dimethoxyethyl)-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide is sourced from PubChem (CID 23863719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).