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

C24H17ClN2O6S — CID 71266993

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

1-[2-[2-[5-chloro-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71266993) has the molecular formula C24H17ClN2O6S and a molecular weight of 496.93 g/mol. Its IUPAC name is 1-[2-[2-[5-chloro-4-(1-phenylethoxycarbonylamino)-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-chloro-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 71266993
• Molecular Formula: C24H17ClN2O6S
• Molecular Weight: 496.93 g/mol
• Exact Mass: 496.05
• IUPAC Name: 1-[2-[2-[5-chloro-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
• SMILES: CC(OC(=O)Nc1c(C#Cc2cc3cc(C4(C(=O)O)CC4)oc3o2)nsc1Cl)c1ccccc1
• InChI: InChI=1S/C24H17ClN2O6S/c1-13(14-5-3-2-4-6-14)31-23(30)26-19-17(27-34-20(19)25)8-7-16-11-15-12-18(33-21(15)32-16)24(9-10-24)22(28)29/h2-6,11-13H,9-10H2,1H3,(H,26,30)(H,28,29)
• InChIKey: JVMNIKOIISHFMJ-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 114.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.93
LogP ≤ 5	5.96
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-chloro-4-(1-phenylethoxycarbonylamino)-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-chloro-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid (CID 71266993) is 1-[2-[2-[5-chloro-4-(1-phenylethoxycarbonylamino)-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-chloro-4-(1-phenylethoxycarbonylamino)-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-chloro-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1c(C#Cc2cc3cc(C4(C(=O)O)CC4)oc3o2)nsc1Cl)c1ccccc1.

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

The InChIKey is JVMNIKOIISHFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O6S/c1-13(14-5-3-2-4-6-14)31-23(30)26-19-17(27-34-20(19)25)8-7-16-11-15-12-18(33-21(15)32-16)24(9-10-24)22(28)29/h2-6,11-13H,9-10H2,1H3,(H,26,30)(H,28,29).

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

1-[2-[2-[5-chloro-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 496.93 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[5-chloro-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71266993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).