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

C24H20ClFN2O3S — CID 3369817

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)N(Cc2c(F)cccc2Cl)C(=O)CS3)cc1
InChIInChI=1S/C24H20ClFN2O3S/c1-31-17-8-5-15(6-9-17)12-27-24(30)16-7-10-22-21(11-16)28(23(29)14-32-22)13-18-19(25)3-2-4-20(18)26/h2-11H,12-14H2,1H3,(H,27,30)
InChIKeyHFYXHGKIMQFZIP-UHFFFAOYSA-N
MW470.95 g/mol
LogP5.06
Rot. Bonds6

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

4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 3369817) has the molecular formula C24H20ClFN2O3S and a molecular weight of 470.95 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID3369817
Molecular FormulaC24H20ClFN2O3S
Molecular Weight470.95 g/mol
Exact Mass470.09
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)N(Cc2c(F)cccc2Cl)C(=O)CS3)cc1
InChIInChI=1S/C24H20ClFN2O3S/c1-31-17-8-5-15(6-9-17)12-27-24(30)16-7-10-22-21(11-16)28(23(29)14-32-22)13-18-19(25)3-2-4-20(18)26/h2-11H,12-14H2,1H3,(H,27,30)
InChIKeyHFYXHGKIMQFZIP-UHFFFAOYSA-N
XLogP5.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.95
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 3369817) is 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is COc1ccc(CNC(=O)c2ccc3c(c2)N(Cc2c(F)cccc2Cl)C(=O)CS3)cc1.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is HFYXHGKIMQFZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O3S/c1-31-17-8-5-15(6-9-17)12-27-24(30)16-7-10-22-21(11-16)28(23(29)14-32-22)13-18-19(25)3-2-4-20(18)26/h2-11H,12-14H2,1H3,(H,27,30).
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 470.95 g/mol, XLogP of 5.06, 6 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-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 3369817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).