methyl-[5-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamic acid

C23H22N4O4S — CID 175933107

About methyl-[5-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamic acid

methyl-[5-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamic acid (PubChem CID 175933107) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is methyl-[5-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamic acid.

Molecular Properties

• Compound Name: methyl-[5-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamic acid
• PubChem CID: 175933107
• Molecular Formula: C23H22N4O4S
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.14
• IUPAC Name: methyl-[5-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamic acid
• SMILES: CN(C(=O)O)c1ccc(C#CC=Cc2nc3ccc(NC(=O)OC(C)(C)C)cc3s2)cn1
• InChI: InChI=1S/C23H22N4O4S/c1-23(2,3)31-21(28)25-16-10-11-17-18(13-16)32-20(26-17)8-6-5-7-15-9-12-19(24-14-15)27(4)22(29)30/h6,8-14H,1-4H3,(H,25,28)(H,29,30)
• InChIKey: IHWKMHXBMWQHAR-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl-[5-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamic acid?

The IUPAC name of methyl-[5-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamic acid (CID 175933107) is methyl-[5-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamic acid.

What is the SMILES notation for methyl-[5-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamic acid?

The canonical SMILES for methyl-[5-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamic acid is CN(C(=O)O)c1ccc(C#CC=Cc2nc3ccc(NC(=O)OC(C)(C)C)cc3s2)cn1.

What is the InChIKey of methyl-[5-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamic acid?

The InChIKey is IHWKMHXBMWQHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-23(2,3)31-21(28)25-16-10-11-17-18(13-16)32-20(26-17)8-6-5-7-15-9-12-19(24-14-15)27(4)22(29)30/h6,8-14H,1-4H3,(H,25,28)(H,29,30).

What are the key properties of methyl-[5-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamic acid?

methyl-[5-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamic acid has a molecular weight of 450.52 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[5-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamic acid is sourced from PubChem (CID 175933107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).