N-[(2,3-dimethoxyphenyl)methyl]-6-hydroxy-1,3-benzothiazole-2-carboxamide

C17H16N2O4S — CID 177375458

IUPACN-[(2,3-dimethoxyphenyl)methyl]-6-hydroxy-1,3-benzothiazole-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3ccc(O)cc3s2)c1OC
InChIInChI=1S/C17H16N2O4S/c1-22-13-5-3-4-10(15(13)23-2)9-18-16(21)17-19-12-7-6-11(20)8-14(12)24-17/h3-8,20H,9H2,1-2H3,(H,18,21)
InChIKeyKQZBODGYBUEQLI-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.95
Rot. Bonds5

About N-[(2,3-dimethoxyphenyl)methyl]-6-hydroxy-1,3-benzothiazole-2-carboxamide

N-[(2,3-dimethoxyphenyl)methyl]-6-hydroxy-1,3-benzothiazole-2-carboxamide (PubChem CID 177375458) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-6-hydroxy-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-6-hydroxy-1,3-benzothiazole-2-carboxamide
PubChem CID177375458
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-6-hydroxy-1,3-benzothiazole-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3ccc(O)cc3s2)c1OC
InChIInChI=1S/C17H16N2O4S/c1-22-13-5-3-4-10(15(13)23-2)9-18-16(21)17-19-12-7-6-11(20)8-14(12)24-17/h3-8,20H,9H2,1-2H3,(H,18,21)
InChIKeyKQZBODGYBUEQLI-UHFFFAOYSA-N
XLogP2.95
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-6-hydroxy-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-6-hydroxy-1,3-benzothiazole-2-carboxamide (CID 177375458) is N-[(2,3-dimethoxyphenyl)methyl]-6-hydroxy-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-6-hydroxy-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-6-hydroxy-1,3-benzothiazole-2-carboxamide is COc1cccc(CNC(=O)c2nc3ccc(O)cc3s2)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-6-hydroxy-1,3-benzothiazole-2-carboxamide?
The InChIKey is KQZBODGYBUEQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-22-13-5-3-4-10(15(13)23-2)9-18-16(21)17-19-12-7-6-11(20)8-14(12)24-17/h3-8,20H,9H2,1-2H3,(H,18,21).
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-6-hydroxy-1,3-benzothiazole-2-carboxamide?
N-[(2,3-dimethoxyphenyl)methyl]-6-hydroxy-1,3-benzothiazole-2-carboxamide has a molecular weight of 344.39 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-6-hydroxy-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 177375458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).