6-[2-propan-2-ylimino-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C19H18N4O2S2 — CID 23761990

About 6-[2-propan-2-ylimino-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-propan-2-ylimino-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23761990) has the molecular formula C19H18N4O2S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 6-[2-propan-2-ylimino-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[2-propan-2-ylimino-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 23761990
• Molecular Formula: C19H18N4O2S2
• Molecular Weight: 398.51 g/mol
• Exact Mass: 398.09
• IUPAC Name: 6-[2-propan-2-ylimino-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: CC(C)/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=Cc1cccs1
• InChI: InChI=1S/C19H18N4O2S2/c1-12(2)21-19-23(20-9-14-4-3-7-26-14)16(11-27-19)13-5-6-17-15(8-13)22-18(24)10-25-17/h3-9,11-12H,10H2,1-2H3,(H,22,24)/b20-9?,21-19-
• InChIKey: NTWIRRWMXCITSD-SLCXLSTKSA-N
• XLogP: 3.80
• TPSA: 67.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.51
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-propan-2-ylimino-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[2-propan-2-ylimino-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23761990) is 6-[2-propan-2-ylimino-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[2-propan-2-ylimino-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[2-propan-2-ylimino-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is CC(C)/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=Cc1cccs1.

What is the InChIKey of 6-[2-propan-2-ylimino-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The InChIKey is NTWIRRWMXCITSD-SLCXLSTKSA-N. The full InChI is InChI=1S/C19H18N4O2S2/c1-12(2)21-19-23(20-9-14-4-3-7-26-14)16(11-27-19)13-5-6-17-15(8-13)22-18(24)10-25-17/h3-9,11-12H,10H2,1-2H3,(H,22,24)/b20-9?,21-19-.

What are the key properties of 6-[2-propan-2-ylimino-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

6-[2-propan-2-ylimino-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 398.51 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-propan-2-ylimino-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23761990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).