N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-4-hydroxy-2H-1,2-benzothiazine-3-carboxamide

C23H20N2O4S — CID 54718559

IUPACN-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-4-hydroxy-2H-1,2-benzothiazine-3-carboxamide
SMILESO=C(Nc1ccc(CCc2ccc(O)c(O)c2)cc1)C1=C(O)c2ccccc2SN1
InChIInChI=1S/C23H20N2O4S/c26-18-12-9-15(13-19(18)27)6-5-14-7-10-16(11-8-14)24-23(29)21-22(28)17-3-1-2-4-20(17)30-25-21/h1-4,7-13,25-28H,5-6H2,(H,24,29)
InChIKeyNZVQWCSIQKQTKW-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.36
Rot. Bonds5

About N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-4-hydroxy-2H-1,2-benzothiazine-3-carboxamide

N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-4-hydroxy-2H-1,2-benzothiazine-3-carboxamide (PubChem CID 54718559) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-4-hydroxy-2H-1,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-4-hydroxy-2H-1,2-benzothiazine-3-carboxamide
PubChem CID54718559
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC NameN-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-4-hydroxy-2H-1,2-benzothiazine-3-carboxamide
SMILESO=C(Nc1ccc(CCc2ccc(O)c(O)c2)cc1)C1=C(O)c2ccccc2SN1
InChIInChI=1S/C23H20N2O4S/c26-18-12-9-15(13-19(18)27)6-5-14-7-10-16(11-8-14)24-23(29)21-22(28)17-3-1-2-4-20(17)30-25-21/h1-4,7-13,25-28H,5-6H2,(H,24,29)
InChIKeyNZVQWCSIQKQTKW-UHFFFAOYSA-N
XLogP4.36
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-(3,4-dichlorophenyl)propyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide
CID 54718561
N-[2-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-(4-hydroxy-2H-thiochromen-3-yl)-2-oxoacetamide
CID 70361059
N-[4-[2-(2,4-dimethoxyphenyl)ethyl]phenyl]-4-hydroxy-2H-thiochromene-3-carboxamide
CID 54690117
3,4-dihydroxy-N-[4-(2-hydroxyethyl)phenyl]benzamide
CID 103956147
N-(4-acetamidophenyl)-2-(3,4-dihydroxyphenyl)acetamide
CID 113199133
2-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-oxoacetamide
CID 23043610
2-hydroxy-N-[4-(2-hydroxyethyl)phenyl]benzamide
CID 61221414
2-hydroxy-5-pentyl-N-phenylbenzamide
CID 69463997
N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 4142764
N-[4-(2-aminoethyl)phenyl]-2-hydroxybenzamide
CID 62303022
N-[4-(cyanomethyl)phenyl]-3,4-dihydroxybenzamide
CID 103955439
4-(4-phenylbutyl)benzene-1,2-diol
CID 15135539

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-4-hydroxy-2H-1,2-benzothiazine-3-carboxamide?
The IUPAC name of N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-4-hydroxy-2H-1,2-benzothiazine-3-carboxamide (CID 54718559) is N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-4-hydroxy-2H-1,2-benzothiazine-3-carboxamide.
What is the SMILES notation for N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-4-hydroxy-2H-1,2-benzothiazine-3-carboxamide?
The canonical SMILES for N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-4-hydroxy-2H-1,2-benzothiazine-3-carboxamide is O=C(Nc1ccc(CCc2ccc(O)c(O)c2)cc1)C1=C(O)c2ccccc2SN1.
What is the InChIKey of N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-4-hydroxy-2H-1,2-benzothiazine-3-carboxamide?
The InChIKey is NZVQWCSIQKQTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c26-18-12-9-15(13-19(18)27)6-5-14-7-10-16(11-8-14)24-23(29)21-22(28)17-3-1-2-4-20(17)30-25-21/h1-4,7-13,25-28H,5-6H2,(H,24,29).
What are the key properties of N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-4-hydroxy-2H-1,2-benzothiazine-3-carboxamide?
N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-4-hydroxy-2H-1,2-benzothiazine-3-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 4.36, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-4-hydroxy-2H-1,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 54718559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).