tert-butyl-[5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]carbamic acid

C23H22N4O4S2 — CID 87165032

About tert-butyl-[5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]carbamic acid

tert-butyl-[5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]carbamic acid (PubChem CID 87165032) has the molecular formula C23H22N4O4S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is tert-butyl-[5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]carbamic acid
• PubChem CID: 87165032
• Molecular Formula: C23H22N4O4S2
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.11
• IUPAC Name: tert-butyl-[5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]carbamic acid
• SMILES: CC(C)(C)N(C(=O)O)c1ncc(C#Cc2cncc(C(=O)N=[S@@](C)(=O)c3ccccc3)c2)s1
• InChI: InChI=1S/C23H22N4O4S2/c1-23(2,3)27(22(29)30)21-25-15-18(32-21)11-10-16-12-17(14-24-13-16)20(28)26-33(4,31)19-8-6-5-7-9-19/h5-9,12-15H,1-4H3,(H,29,30)/t33-/m0/s1
• InChIKey: YAXSPRSKBXAQHU-XIFFEERXSA-N
• XLogP: 4.52
• TPSA: 112.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
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 tert-butyl-[5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]carbamic acid?

The IUPAC name of tert-butyl-[5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]carbamic acid (CID 87165032) is tert-butyl-[5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]carbamic acid?

The canonical SMILES for tert-butyl-[5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)c1ncc(C#Cc2cncc(C(=O)N=[S@@](C)(=O)c3ccccc3)c2)s1.

What is the InChIKey of tert-butyl-[5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]carbamic acid?

The InChIKey is YAXSPRSKBXAQHU-XIFFEERXSA-N. The full InChI is InChI=1S/C23H22N4O4S2/c1-23(2,3)27(22(29)30)21-25-15-18(32-21)11-10-16-12-17(14-24-13-16)20(28)26-33(4,31)19-8-6-5-7-9-19/h5-9,12-15H,1-4H3,(H,29,30)/t33-/m0/s1.

What are the key properties of tert-butyl-[5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]carbamic acid?

tert-butyl-[5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]carbamic acid has a molecular weight of 482.59 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]carbamic acid is sourced from PubChem (CID 87165032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).