N-[(4-methoxyphenyl)methyl]-3-oxo-1,2-benzothiazole-2-carboxamide

C16H14N2O3S — CID 71659762

IUPACN-[(4-methoxyphenyl)methyl]-3-oxo-1,2-benzothiazole-2-carboxamide
SMILESCOc1ccc(CNC(=O)n2sc3ccccc3c2=O)cc1
InChIInChI=1S/C16H14N2O3S/c1-21-12-8-6-11(7-9-12)10-17-16(20)18-15(19)13-4-2-3-5-14(13)22-18/h2-9H,10H2,1H3,(H,17,20)
InChIKeyZRBNFAKCJSLDSO-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.83
Rot. Bonds3

About N-[(4-methoxyphenyl)methyl]-3-oxo-1,2-benzothiazole-2-carboxamide

N-[(4-methoxyphenyl)methyl]-3-oxo-1,2-benzothiazole-2-carboxamide (PubChem CID 71659762) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-3-oxo-1,2-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-3-oxo-1,2-benzothiazole-2-carboxamide
PubChem CID71659762
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC NameN-[(4-methoxyphenyl)methyl]-3-oxo-1,2-benzothiazole-2-carboxamide
SMILESCOc1ccc(CNC(=O)n2sc3ccccc3c2=O)cc1
InChIInChI=1S/C16H14N2O3S/c1-21-12-8-6-11(7-9-12)10-17-16(20)18-15(19)13-4-2-3-5-14(13)22-18/h2-9H,10H2,1H3,(H,17,20)
InChIKeyZRBNFAKCJSLDSO-UHFFFAOYSA-N
XLogP2.83
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-3-oxo-1,2-benzothiazole-2-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-3-oxo-1,2-benzothiazole-2-carboxamide (CID 71659762) is N-[(4-methoxyphenyl)methyl]-3-oxo-1,2-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-3-oxo-1,2-benzothiazole-2-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-3-oxo-1,2-benzothiazole-2-carboxamide is COc1ccc(CNC(=O)n2sc3ccccc3c2=O)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-3-oxo-1,2-benzothiazole-2-carboxamide?
The InChIKey is ZRBNFAKCJSLDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-21-12-8-6-11(7-9-12)10-17-16(20)18-15(19)13-4-2-3-5-14(13)22-18/h2-9H,10H2,1H3,(H,17,20).
What are the key properties of N-[(4-methoxyphenyl)methyl]-3-oxo-1,2-benzothiazole-2-carboxamide?
N-[(4-methoxyphenyl)methyl]-3-oxo-1,2-benzothiazole-2-carboxamide has a molecular weight of 314.37 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-3-oxo-1,2-benzothiazole-2-carboxamide is sourced from PubChem (CID 71659762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).