1-[2-[2-[5-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid

C27H22N2O6S — CID 71265329

About 1-[2-[2-[5-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid

1-[2-[2-[5-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265329) has the molecular formula C27H22N2O6S and a molecular weight of 502.55 g/mol. Its IUPAC name is 1-[2-[2-[5-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[5-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 71265329
• Molecular Formula: C27H22N2O6S
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.12
• IUPAC Name: 1-[2-[2-[5-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
• SMILES: Cc1ccccc1COC(=O)Nc1c(C#Cc2cc3cc(C4(C(=O)O)CC4)oc3o2)nsc1C1CC1
• InChI: InChI=1S/C27H22N2O6S/c1-15-4-2-3-5-17(15)14-33-26(32)28-22-20(29-36-23(22)16-6-7-16)9-8-19-12-18-13-21(35-24(18)34-19)27(10-11-27)25(30)31/h2-5,12-13,16H,6-7,10-11,14H2,1H3,(H,28,32)(H,30,31)
• InChIKey: JLHPUZQUIKRYTB-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 114.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[5-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2-[2-[5-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid (CID 71265329) is 1-[2-[2-[5-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[2-[2-[5-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[2-[2-[5-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid is Cc1ccccc1COC(=O)Nc1c(C#Cc2cc3cc(C4(C(=O)O)CC4)oc3o2)nsc1C1CC1.

What is the InChIKey of 1-[2-[2-[5-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?

The InChIKey is JLHPUZQUIKRYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O6S/c1-15-4-2-3-5-17(15)14-33-26(32)28-22-20(29-36-23(22)16-6-7-16)9-8-19-12-18-13-21(35-24(18)34-19)27(10-11-27)25(30)31/h2-5,12-13,16H,6-7,10-11,14H2,1H3,(H,28,32)(H,30,31).

What are the key properties of 1-[2-[2-[5-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?

1-[2-[2-[5-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 502.55 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[5-cyclopropyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).