3-[6-[(5-chloro-3-pyridinyl)-methylamino]-1,3-benzothiazol-2-yl]-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one

C21H14ClN5O3S2 — CID 156811615

About 3-[6-[(5-chloro-3-pyridinyl)-methylamino]-1,3-benzothiazol-2-yl]-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one

3-[6-[(5-chloro-3-pyridinyl)-methylamino]-1,3-benzothiazol-2-yl]-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one (PubChem CID 156811615) has the molecular formula C21H14ClN5O3S2 and a molecular weight of 483.96 g/mol. Its IUPAC name is 3-[6-[(5-chloro-3-pyridinyl)-methylamino]-1,3-benzothiazol-2-yl]-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one.

Molecular Properties

• Compound Name: 3-[6-[(5-chloro-3-pyridinyl)-methylamino]-1,3-benzothiazol-2-yl]-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one
• PubChem CID: 156811615
• Molecular Formula: C21H14ClN5O3S2
• Molecular Weight: 483.96 g/mol
• Exact Mass: 483.02
• IUPAC Name: 3-[6-[(5-chloro-3-pyridinyl)-methylamino]-1,3-benzothiazol-2-yl]-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one
• SMILES: COc1ccnc2c(=O)n(-c3nc4ccc(N(C)c5cncc(Cl)c5)cc4s3)c(=S)oc12
• InChI: InChI=1S/C21H14ClN5O3S2/c1-26(13-7-11(22)9-23-10-13)12-3-4-14-16(8-12)32-20(25-14)27-19(28)17-18(30-21(27)31)15(29-2)5-6-24-17/h3-10H,1-2H3
• InChIKey: MWZJYUMQVWIFOK-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 86.28 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.96
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(5-chloro-3-pyridinyl)-methylamino]-1,3-benzothiazol-2-yl]-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one?

The IUPAC name of 3-[6-[(5-chloro-3-pyridinyl)-methylamino]-1,3-benzothiazol-2-yl]-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one (CID 156811615) is 3-[6-[(5-chloro-3-pyridinyl)-methylamino]-1,3-benzothiazol-2-yl]-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one.

What is the SMILES notation for 3-[6-[(5-chloro-3-pyridinyl)-methylamino]-1,3-benzothiazol-2-yl]-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one?

The canonical SMILES for 3-[6-[(5-chloro-3-pyridinyl)-methylamino]-1,3-benzothiazol-2-yl]-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one is COc1ccnc2c(=O)n(-c3nc4ccc(N(C)c5cncc(Cl)c5)cc4s3)c(=S)oc12.

What is the InChIKey of 3-[6-[(5-chloro-3-pyridinyl)-methylamino]-1,3-benzothiazol-2-yl]-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one?

The InChIKey is MWZJYUMQVWIFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5O3S2/c1-26(13-7-11(22)9-23-10-13)12-3-4-14-16(8-12)32-20(25-14)27-19(28)17-18(30-21(27)31)15(29-2)5-6-24-17/h3-10H,1-2H3.

What are the key properties of 3-[6-[(5-chloro-3-pyridinyl)-methylamino]-1,3-benzothiazol-2-yl]-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one?

3-[6-[(5-chloro-3-pyridinyl)-methylamino]-1,3-benzothiazol-2-yl]-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one has a molecular weight of 483.96 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(5-chloro-3-pyridinyl)-methylamino]-1,3-benzothiazol-2-yl]-8-methoxy-2-sulfanylidenepyrido[2,3-e][1,3]oxazin-4-one is sourced from PubChem (CID 156811615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).