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

C17H16N2O3S — CID 23654369

IUPACN-[(2,4-dimethoxyphenyl)methyl]-1,3-benzothiazole-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2nc3ccccc3s2)c(OC)c1
InChIInChI=1S/C17H16N2O3S/c1-21-12-8-7-11(14(9-12)22-2)10-18-16(20)17-19-13-5-3-4-6-15(13)23-17/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyKAHAKRJJGSTXHD-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.24
Rot. Bonds5

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

N-[(2,4-dimethoxyphenyl)methyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 23654369) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-1,3-benzothiazole-2-carboxamide
PubChem CID23654369
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-1,3-benzothiazole-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2nc3ccccc3s2)c(OC)c1
InChIInChI=1S/C17H16N2O3S/c1-21-12-8-7-11(14(9-12)22-2)10-18-16(20)17-19-13-5-3-4-6-15(13)23-17/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyKAHAKRJJGSTXHD-UHFFFAOYSA-N
XLogP3.24
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-1,3-benzothiazole-2-carboxamide (CID 23654369) is N-[(2,4-dimethoxyphenyl)methyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-1,3-benzothiazole-2-carboxamide is COc1ccc(CNC(=O)c2nc3ccccc3s2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is KAHAKRJJGSTXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-21-12-8-7-11(14(9-12)22-2)10-18-16(20)17-19-13-5-3-4-6-15(13)23-17/h3-9H,10H2,1-2H3,(H,18,20).
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-1,3-benzothiazole-2-carboxamide?
N-[(2,4-dimethoxyphenyl)methyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 328.39 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 23654369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).