N-[furan-2-yl(phenyl)methyl]-2-[(2-methoxyacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide

C22H21N3O5S — CID 126463738

IUPACN-[furan-2-yl(phenyl)methyl]-2-[(2-methoxyacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
SMILESCOCC(=O)Nc1nc2c(s1)C(=O)CC(C(=O)NC(c1ccccc1)c1ccco1)C2
InChIInChI=1S/C22H21N3O5S/c1-29-12-18(27)24-22-23-15-10-14(11-16(26)20(15)31-22)21(28)25-19(17-8-5-9-30-17)13-6-3-2-4-7-13/h2-9,14,19H,10-12H2,1H3,(H,25,28)(H,23,24,27)
InChIKeyZJZMWLJINNCCNX-UHFFFAOYSA-N
MW439.49 g/mol
LogP2.97
Rot. Bonds7

About N-[furan-2-yl(phenyl)methyl]-2-[(2-methoxyacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide

N-[furan-2-yl(phenyl)methyl]-2-[(2-methoxyacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide (PubChem CID 126463738) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is N-[furan-2-yl(phenyl)methyl]-2-[(2-methoxyacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound NameN-[furan-2-yl(phenyl)methyl]-2-[(2-methoxyacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
PubChem CID126463738
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC NameN-[furan-2-yl(phenyl)methyl]-2-[(2-methoxyacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
SMILESCOCC(=O)Nc1nc2c(s1)C(=O)CC(C(=O)NC(c1ccccc1)c1ccco1)C2
InChIInChI=1S/C22H21N3O5S/c1-29-12-18(27)24-22-23-15-10-14(11-16(26)20(15)31-22)21(28)25-19(17-8-5-9-30-17)13-6-3-2-4-7-13/h2-9,14,19H,10-12H2,1H3,(H,25,28)(H,23,24,27)
InChIKeyZJZMWLJINNCCNX-UHFFFAOYSA-N
XLogP2.97
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[furan-2-yl(phenyl)methyl]-2-[(2-methoxyacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The IUPAC name of N-[furan-2-yl(phenyl)methyl]-2-[(2-methoxyacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide (CID 126463738) is N-[furan-2-yl(phenyl)methyl]-2-[(2-methoxyacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for N-[furan-2-yl(phenyl)methyl]-2-[(2-methoxyacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for N-[furan-2-yl(phenyl)methyl]-2-[(2-methoxyacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide is COCC(=O)Nc1nc2c(s1)C(=O)CC(C(=O)NC(c1ccccc1)c1ccco1)C2.
What is the InChIKey of N-[furan-2-yl(phenyl)methyl]-2-[(2-methoxyacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The InChIKey is ZJZMWLJINNCCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-29-12-18(27)24-22-23-15-10-14(11-16(26)20(15)31-22)21(28)25-19(17-8-5-9-30-17)13-6-3-2-4-7-13/h2-9,14,19H,10-12H2,1H3,(H,25,28)(H,23,24,27).
What are the key properties of N-[furan-2-yl(phenyl)methyl]-2-[(2-methoxyacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
N-[furan-2-yl(phenyl)methyl]-2-[(2-methoxyacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide has a molecular weight of 439.49 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[furan-2-yl(phenyl)methyl]-2-[(2-methoxyacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 126463738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).