[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate

C15H13N5O6S — CID 23986669

About [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate

[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate (PubChem CID 23986669) has the molecular formula C15H13N5O6S and a molecular weight of 391.37 g/mol. Its IUPAC name is [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate
• PubChem CID: 23986669
• Molecular Formula: C15H13N5O6S
• Molecular Weight: 391.37 g/mol
• Exact Mass: 391.06
• IUPAC Name: [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate
• SMILES: COc1ccc2nc(NC(=O)COC(=O)c3[nH]c(=O)[nH]c(=O)c3N)sc2c1
• InChI: InChI=1S/C15H13N5O6S/c1-25-6-2-3-7-8(4-6)27-15(17-7)18-9(21)5-26-13(23)11-10(16)12(22)20-14(24)19-11/h2-4H,5,16H2,1H3,(H,17,18,21)(H2,19,20,22,24)
• InChIKey: ZRFCRGOEGTVEMO-UHFFFAOYSA-N
• XLogP: 0.06
• TPSA: 169.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.37
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate?

The IUPAC name of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate (CID 23986669) is [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate.

What is the SMILES notation for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate?

The canonical SMILES for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate is COc1ccc2nc(NC(=O)COC(=O)c3[nH]c(=O)[nH]c(=O)c3N)sc2c1.

What is the InChIKey of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate?

The InChIKey is ZRFCRGOEGTVEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O6S/c1-25-6-2-3-7-8(4-6)27-15(17-7)18-9(21)5-26-13(23)11-10(16)12(22)20-14(24)19-11/h2-4H,5,16H2,1H3,(H,17,18,21)(H2,19,20,22,24).

What are the key properties of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate?

[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate has a molecular weight of 391.37 g/mol, XLogP of 0.06, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 23986669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).