[3-(2-hydroxy-5-methylphenyl)-7-methoxy-4H-1,4-benzothiazin-2-yl]-thiophen-2-ylmethanone

C21H17NO3S2 — CID 10572787

IUPAC[3-(2-hydroxy-5-methylphenyl)-7-methoxy-4H-1,4-benzothiazin-2-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc2c(c1)SC(C(=O)c1cccs1)=C(c1cc(C)ccc1O)N2
InChIInChI=1S/C21H17NO3S2/c1-12-5-8-16(23)14(10-12)19-21(20(24)17-4-3-9-26-17)27-18-11-13(25-2)6-7-15(18)22-19/h3-11,22-23H,1-2H3
InChIKeyPVVOEHMXYHXBPZ-UHFFFAOYSA-N
MW395.51 g/mol
LogP5.54
Rot. Bonds4

About [3-(2-hydroxy-5-methylphenyl)-7-methoxy-4H-1,4-benzothiazin-2-yl]-thiophen-2-ylmethanone

[3-(2-hydroxy-5-methylphenyl)-7-methoxy-4H-1,4-benzothiazin-2-yl]-thiophen-2-ylmethanone (PubChem CID 10572787) has the molecular formula C21H17NO3S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is [3-(2-hydroxy-5-methylphenyl)-7-methoxy-4H-1,4-benzothiazin-2-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[3-(2-hydroxy-5-methylphenyl)-7-methoxy-4H-1,4-benzothiazin-2-yl]-thiophen-2-ylmethanone
PubChem CID10572787
Molecular FormulaC21H17NO3S2
Molecular Weight395.51 g/mol
Exact Mass395.06
IUPAC Name[3-(2-hydroxy-5-methylphenyl)-7-methoxy-4H-1,4-benzothiazin-2-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc2c(c1)SC(C(=O)c1cccs1)=C(c1cc(C)ccc1O)N2
InChIInChI=1S/C21H17NO3S2/c1-12-5-8-16(23)14(10-12)19-21(20(24)17-4-3-9-26-17)27-18-11-13(25-2)6-7-15(18)22-19/h3-11,22-23H,1-2H3
InChIKeyPVVOEHMXYHXBPZ-UHFFFAOYSA-N
XLogP5.54
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxy-5-methylphenyl)-7-methoxy-4H-1,4-benzothiazin-2-yl]-thiophen-2-ylmethanone?
The IUPAC name of [3-(2-hydroxy-5-methylphenyl)-7-methoxy-4H-1,4-benzothiazin-2-yl]-thiophen-2-ylmethanone (CID 10572787) is [3-(2-hydroxy-5-methylphenyl)-7-methoxy-4H-1,4-benzothiazin-2-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [3-(2-hydroxy-5-methylphenyl)-7-methoxy-4H-1,4-benzothiazin-2-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [3-(2-hydroxy-5-methylphenyl)-7-methoxy-4H-1,4-benzothiazin-2-yl]-thiophen-2-ylmethanone is COc1ccc2c(c1)SC(C(=O)c1cccs1)=C(c1cc(C)ccc1O)N2.
What is the InChIKey of [3-(2-hydroxy-5-methylphenyl)-7-methoxy-4H-1,4-benzothiazin-2-yl]-thiophen-2-ylmethanone?
The InChIKey is PVVOEHMXYHXBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3S2/c1-12-5-8-16(23)14(10-12)19-21(20(24)17-4-3-9-26-17)27-18-11-13(25-2)6-7-15(18)22-19/h3-11,22-23H,1-2H3.
What are the key properties of [3-(2-hydroxy-5-methylphenyl)-7-methoxy-4H-1,4-benzothiazin-2-yl]-thiophen-2-ylmethanone?
[3-(2-hydroxy-5-methylphenyl)-7-methoxy-4H-1,4-benzothiazin-2-yl]-thiophen-2-ylmethanone has a molecular weight of 395.51 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxy-5-methylphenyl)-7-methoxy-4H-1,4-benzothiazin-2-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 10572787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).