2-[4-[2-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)hydrazinyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid

C18H15N5O6S2 — CID 123187881

About 2-[4-[2-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)hydrazinyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid

2-[4-[2-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)hydrazinyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid (PubChem CID 123187881) has the molecular formula C18H15N5O6S2 and a molecular weight of 461.48 g/mol. Its IUPAC name is 2-[4-[2-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)hydrazinyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[2-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)hydrazinyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
• PubChem CID: 123187881
• Molecular Formula: C18H15N5O6S2
• Molecular Weight: 461.48 g/mol
• Exact Mass: 461.05
• IUPAC Name: 2-[4-[2-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)hydrazinyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
• SMILES: Cc1ccc2nc(-c3ccc(NNc4c(O)[nH]c(=O)[nH]c4=O)cc3)sc2c1S(=O)(=O)O
• InChI: InChI=1S/C18H15N5O6S2/c1-8-2-7-11-13(14(8)31(27,28)29)30-17(19-11)9-3-5-10(6-4-9)22-23-12-15(24)20-18(26)21-16(12)25/h2-7,22-23H,1H3,(H,27,28,29)(H3,20,21,24,25,26)
• InChIKey: KCSWHKXHYZROBD-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 177.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.48
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)hydrazinyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid?

The IUPAC name of 2-[4-[2-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)hydrazinyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid (CID 123187881) is 2-[4-[2-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)hydrazinyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid.

What is the SMILES notation for 2-[4-[2-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)hydrazinyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid?

The canonical SMILES for 2-[4-[2-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)hydrazinyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid is Cc1ccc2nc(-c3ccc(NNc4c(O)[nH]c(=O)[nH]c4=O)cc3)sc2c1S(=O)(=O)O.

What is the InChIKey of 2-[4-[2-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)hydrazinyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid?

The InChIKey is KCSWHKXHYZROBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O6S2/c1-8-2-7-11-13(14(8)31(27,28)29)30-17(19-11)9-3-5-10(6-4-9)22-23-12-15(24)20-18(26)21-16(12)25/h2-7,22-23H,1H3,(H,27,28,29)(H3,20,21,24,25,26).

What are the key properties of 2-[4-[2-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)hydrazinyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid?

2-[4-[2-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)hydrazinyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid has a molecular weight of 461.48 g/mol, XLogP of 2.04, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)hydrazinyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid is sourced from PubChem (CID 123187881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).