[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate

C22H17N3O4S — CID 2367587

IUPAC[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate
SMILESCc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccc(=O)[nH]c4)cc3)sc2c1
InChIInChI=1S/C22H17N3O4S/c1-13-2-8-17-18(10-13)30-21(25-17)14-3-6-16(7-4-14)24-20(27)12-29-22(28)15-5-9-19(26)23-11-15/h2-11H,12H2,1H3,(H,23,26)(H,24,27)
InChIKeyKALOAZLRXMEBKH-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.76
Rot. Bonds5

About [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate (PubChem CID 2367587) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate
PubChem CID2367587
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC Name[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate
SMILESCc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccc(=O)[nH]c4)cc3)sc2c1
InChIInChI=1S/C22H17N3O4S/c1-13-2-8-17-18(10-13)30-21(25-17)14-3-6-16(7-4-14)24-20(27)12-29-22(28)15-5-9-19(26)23-11-15/h2-11H,12H2,1H3,(H,23,26)(H,24,27)
InChIKeyKALOAZLRXMEBKH-UHFFFAOYSA-N
XLogP3.76
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate (CID 2367587) is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate is Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccc(=O)[nH]c4)cc3)sc2c1.
What is the InChIKey of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is KALOAZLRXMEBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S/c1-13-2-8-17-18(10-13)30-21(25-17)14-3-6-16(7-4-14)24-20(27)12-29-22(28)15-5-9-19(26)23-11-15/h2-11H,12H2,1H3,(H,23,26)(H,24,27).
What are the key properties of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate?
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 419.46 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 2367587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).