1-[2-[3-(1-phenylethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid

C24H18N4O5S2 — CID 71265279

About 1-[2-[3-(1-phenylethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid

1-[2-[3-(1-phenylethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265279) has the molecular formula C24H18N4O5S2 and a molecular weight of 506.57 g/mol. Its IUPAC name is 1-[2-[3-(1-phenylethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[3-(1-phenylethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 71265279
• Molecular Formula: C24H18N4O5S2
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.07
• IUPAC Name: 1-[2-[3-(1-phenylethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid
• SMILES: CC(OC(=O)Nc1c(-c2nc3nc(C4(C(=O)O)CC4)sc3s2)oc2ncccc12)c1ccccc1
• InChI: InChI=1S/C24H18N4O5S2/c1-12(13-6-3-2-4-7-13)32-23(31)26-15-14-8-5-11-25-18(14)33-16(15)19-27-17-20(34-19)35-21(28-17)24(9-10-24)22(29)30/h2-8,11-12H,9-10H2,1H3,(H,26,31)(H,29,30)
• InChIKey: APJXYWINZTVGIM-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 127.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(1-phenylethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2-[3-(1-phenylethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid (CID 71265279) is 1-[2-[3-(1-phenylethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[2-[3-(1-phenylethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[2-[3-(1-phenylethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1c(-c2nc3nc(C4(C(=O)O)CC4)sc3s2)oc2ncccc12)c1ccccc1.

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

The InChIKey is APJXYWINZTVGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O5S2/c1-12(13-6-3-2-4-7-13)32-23(31)26-15-14-8-5-11-25-18(14)33-16(15)19-27-17-20(34-19)35-21(28-17)24(9-10-24)22(29)30/h2-8,11-12H,9-10H2,1H3,(H,26,31)(H,29,30).

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

1-[2-[3-(1-phenylethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 506.57 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(1-phenylethoxycarbonylamino)furo[2,3-b]pyridin-2-yl]-[1,3]thiazolo[4,5-d][1,3]thiazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).