1-[(4-chlorophenyl)methyl]-4-hydroxy-N-(2-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide

C23H19ClN2O5S — CID 54690088

IUPAC1-[(4-chlorophenyl)methyl]-4-hydroxy-N-(2-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(O)c2ccccc2N(Cc2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C23H19ClN2O5S/c1-31-20-9-5-3-7-18(20)25-23(28)22-21(27)17-6-2-4-8-19(17)26(32(22,29)30)14-15-10-12-16(24)13-11-15/h2-13,27H,14H2,1H3,(H,25,28)
InChIKeyLNXZCUQZLDPGQS-UHFFFAOYSA-N
MW470.93 g/mol
LogP4.56
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-4-hydroxy-N-(2-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide

1-[(4-chlorophenyl)methyl]-4-hydroxy-N-(2-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide (PubChem CID 54690088) has the molecular formula C23H19ClN2O5S and a molecular weight of 470.93 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-hydroxy-N-(2-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-hydroxy-N-(2-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide
PubChem CID54690088
Molecular FormulaC23H19ClN2O5S
Molecular Weight470.93 g/mol
Exact Mass470.07
IUPAC Name1-[(4-chlorophenyl)methyl]-4-hydroxy-N-(2-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(O)c2ccccc2N(Cc2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C23H19ClN2O5S/c1-31-20-9-5-3-7-18(20)25-23(28)22-21(27)17-6-2-4-8-19(17)26(32(22,29)30)14-15-10-12-16(24)13-11-15/h2-13,27H,14H2,1H3,(H,25,28)
InChIKeyLNXZCUQZLDPGQS-UHFFFAOYSA-N
XLogP4.56
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.93
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-hydroxy-N-(2-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-hydroxy-N-(2-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide (CID 54690088) is 1-[(4-chlorophenyl)methyl]-4-hydroxy-N-(2-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-hydroxy-N-(2-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-hydroxy-N-(2-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide is COc1ccccc1NC(=O)C1=C(O)c2ccccc2N(Cc2ccc(Cl)cc2)S1(=O)=O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-hydroxy-N-(2-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide?
The InChIKey is LNXZCUQZLDPGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O5S/c1-31-20-9-5-3-7-18(20)25-23(28)22-21(27)17-6-2-4-8-19(17)26(32(22,29)30)14-15-10-12-16(24)13-11-15/h2-13,27H,14H2,1H3,(H,25,28).
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-hydroxy-N-(2-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide?
1-[(4-chlorophenyl)methyl]-4-hydroxy-N-(2-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide has a molecular weight of 470.93 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-4-hydroxy-N-(2-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide is sourced from PubChem (CID 54690088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).