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

C23H15ClN2O6S — CID 89448516

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

1-[2-[2-[5-chloro-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 89448516) has the molecular formula C23H15ClN2O6S and a molecular weight of 482.90 g/mol. Its IUPAC name is 1-[2-[2-[5-chloro-4-(phenylmethoxycarbonylamino)-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-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 89448516
• Molecular Formula: C23H15ClN2O6S
• Molecular Weight: 482.90 g/mol
• Exact Mass: 482.03
• IUPAC Name: 1-[2-[2-[5-chloro-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
• SMILES: O=C(Nc1c(C#Cc2cc3cc(C4(C(=O)O)CC4)oc3o2)nsc1Cl)OCc1ccccc1
• InChI: InChI=1S/C23H15ClN2O6S/c24-19-18(25-22(29)30-12-13-4-2-1-3-5-13)16(26-33-19)7-6-15-10-14-11-17(32-20(14)31-15)23(8-9-23)21(27)28/h1-5,10-11H,8-9,12H2,(H,25,29)(H,27,28)
• InChIKey: PZRRDYQMRBHJAV-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 114.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.90
LogP ≤ 5	5.40
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-(phenylmethoxycarbonylamino)-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-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid (CID 89448516) is 1-[2-[2-[5-chloro-4-(phenylmethoxycarbonylamino)-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-(phenylmethoxycarbonylamino)-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-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid is O=C(Nc1c(C#Cc2cc3cc(C4(C(=O)O)CC4)oc3o2)nsc1Cl)OCc1ccccc1.

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

The InChIKey is PZRRDYQMRBHJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O6S/c24-19-18(25-22(29)30-12-13-4-2-1-3-5-13)16(26-33-19)7-6-15-10-14-11-17(32-20(14)31-15)23(8-9-23)21(27)28/h1-5,10-11H,8-9,12H2,(H,25,29)(H,27,28).

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

1-[2-[2-[5-chloro-4-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 482.90 g/mol, XLogP of 5.40, 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-(phenylmethoxycarbonylamino)-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 89448516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).