1-[2-[2-[5-(phenylmethoxycarbonylamino)-1,3-oxazol-4-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid

C21H14N4O5S2 — CID 71266279

About 1-[2-[2-[5-(phenylmethoxycarbonylamino)-1,3-oxazol-4-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid

1-[2-[2-[5-(phenylmethoxycarbonylamino)-1,3-oxazol-4-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71266279) has the molecular formula C21H14N4O5S2 and a molecular weight of 466.50 g/mol. Its IUPAC name is 1-[2-[2-[5-(phenylmethoxycarbonylamino)-1,3-oxazol-4-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[5-(phenylmethoxycarbonylamino)-1,3-oxazol-4-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 71266279
• Molecular Formula: C21H14N4O5S2
• Molecular Weight: 466.50 g/mol
• Exact Mass: 466.04
• IUPAC Name: 1-[2-[2-[5-(phenylmethoxycarbonylamino)-1,3-oxazol-4-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid
• SMILES: O=C(Nc1ocnc1C#Cc1nc2sc(C3(C(=O)O)CC3)nc2s1)OCc1ccccc1
• InChI: InChI=1S/C21H14N4O5S2/c26-19(27)21(8-9-21)18-25-17-16(32-18)23-14(31-17)7-6-13-15(30-11-22-13)24-20(28)29-10-12-4-2-1-3-5-12/h1-5,11H,8-10H2,(H,24,28)(H,26,27)
• InChIKey: DZHBOTUGVOCXQH-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 127.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.50
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(phenylmethoxycarbonylamino)-1,3-oxazol-4-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2-[2-[5-(phenylmethoxycarbonylamino)-1,3-oxazol-4-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid (CID 71266279) is 1-[2-[2-[5-(phenylmethoxycarbonylamino)-1,3-oxazol-4-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[2-[2-[5-(phenylmethoxycarbonylamino)-1,3-oxazol-4-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[2-[2-[5-(phenylmethoxycarbonylamino)-1,3-oxazol-4-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid is O=C(Nc1ocnc1C#Cc1nc2sc(C3(C(=O)O)CC3)nc2s1)OCc1ccccc1.

What is the InChIKey of 1-[2-[2-[5-(phenylmethoxycarbonylamino)-1,3-oxazol-4-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid?

The InChIKey is DZHBOTUGVOCXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O5S2/c26-19(27)21(8-9-21)18-25-17-16(32-18)23-14(31-17)7-6-13-15(30-11-22-13)24-20(28)29-10-12-4-2-1-3-5-12/h1-5,11H,8-10H2,(H,24,28)(H,26,27).

What are the key properties of 1-[2-[2-[5-(phenylmethoxycarbonylamino)-1,3-oxazol-4-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid?

1-[2-[2-[5-(phenylmethoxycarbonylamino)-1,3-oxazol-4-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 466.50 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[5-(phenylmethoxycarbonylamino)-1,3-oxazol-4-yl]ethynyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71266279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).