N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-2-(4-methoxyphenyl)acetamide

C18H18N2O4S — CID 19082145

IUPACN-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NCCc2ccc(O)c3[nH]c(=O)sc23)cc1
InChIInChI=1S/C18H18N2O4S/c1-24-13-5-2-11(3-6-13)10-15(22)19-9-8-12-4-7-14(21)16-17(12)25-18(23)20-16/h2-7,21H,8-10H2,1H3,(H,19,22)(H,20,23)
InChIKeyBVUMNQLQAWWTEB-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.21
Rot. Bonds6

About N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-2-(4-methoxyphenyl)acetamide

N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 19082145) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-2-(4-methoxyphenyl)acetamide
PubChem CID19082145
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC NameN-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NCCc2ccc(O)c3[nH]c(=O)sc23)cc1
InChIInChI=1S/C18H18N2O4S/c1-24-13-5-2-11(3-6-13)10-15(22)19-9-8-12-4-7-14(21)16-17(12)25-18(23)20-16/h2-7,21H,8-10H2,1H3,(H,19,22)(H,20,23)
InChIKeyBVUMNQLQAWWTEB-UHFFFAOYSA-N
XLogP2.21
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-2-(4-methoxyphenyl)acetamide (CID 19082145) is N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)NCCc2ccc(O)c3[nH]c(=O)sc23)cc1.
What is the InChIKey of N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is BVUMNQLQAWWTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-24-13-5-2-11(3-6-13)10-15(22)19-9-8-12-4-7-14(21)16-17(12)25-18(23)20-16/h2-7,21H,8-10H2,1H3,(H,19,22)(H,20,23).
What are the key properties of N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-2-(4-methoxyphenyl)acetamide?
N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 358.42 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 19082145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).