4-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide

C21H16ClFN2O3S — CID 5077622

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCc1ccco1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2
InChIInChI=1S/C21H16ClFN2O3S/c22-16-4-1-5-17(23)15(16)11-25-18-9-13(6-7-19(18)29-12-20(25)26)21(27)24-10-14-3-2-8-28-14/h1-9H,10-12H2,(H,24,27)
InChIKeyNAGKYJATVFXZKN-UHFFFAOYSA-N
MW430.89 g/mol
LogP4.64
Rot. Bonds5

About 4-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide

4-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 5077622) has the molecular formula C21H16ClFN2O3S and a molecular weight of 430.89 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID5077622
Molecular FormulaC21H16ClFN2O3S
Molecular Weight430.89 g/mol
Exact Mass430.06
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCc1ccco1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2
InChIInChI=1S/C21H16ClFN2O3S/c22-16-4-1-5-17(23)15(16)11-25-18-9-13(6-7-19(18)29-12-20(25)26)21(27)24-10-14-3-2-8-28-14/h1-9H,10-12H2,(H,24,27)
InChIKeyNAGKYJATVFXZKN-UHFFFAOYSA-N
XLogP4.64
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzyl-N-(2-furylmethyl)-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 6620067
10-(2-fluorobenzyl)-N-(2-furylmethyl)-N-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 5043824
4-benzyl-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4095300
4-(4-chlorobenzyl)-N-(2-furylmethyl)-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 16193751
4-ethyl-N-(2-furylmethyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 3245038
3-acetamido-4-(4-chlorophenyl)sulfanyl-N-(furan-2-ylmethyl)-N-methylbenzamide
CID 3256087
4-[(2-Chloro-6-fluorophenyl)methyl]-3,4-dihydro-N-[(4-methoxyphenyl)methyl]-3-oxo-2H-1,4-benzothiazine-6-carboxamide
CID 3369817
3-acetamido-4-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)benzamide
CID 4548754
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4879008
4-benzyl-N-(2-furylmethyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide 1-oxide
CID 5308457
10-(4-chlorobenzyl)-N-(2-furylmethyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5,5-dioxide
CID 16007939
10-(2-fluorobenzyl)-N-(2-furylmethyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5,5-dioxide
CID 16008032

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide (CID 5077622) is 4-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide is O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is NAGKYJATVFXZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O3S/c22-16-4-1-5-17(23)15(16)11-25-18-9-13(6-7-19(18)29-12-20(25)26)21(27)24-10-14-3-2-8-28-14/h1-9H,10-12H2,(H,24,27).
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
4-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 430.89 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 5077622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).