1-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1,3-benzothiazol-7-yl]cyclopropane-1-carboxylic acid

C30H25N3O5S — CID 71265184

About 1-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1,3-benzothiazol-7-yl]cyclopropane-1-carboxylic acid

1-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1,3-benzothiazol-7-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265184) has the molecular formula C30H25N3O5S and a molecular weight of 539.61 g/mol. Its IUPAC name is 1-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1,3-benzothiazol-7-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1,3-benzothiazol-7-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 71265184
• Molecular Formula: C30H25N3O5S
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.15
• IUPAC Name: 1-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1,3-benzothiazol-7-yl]cyclopropane-1-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)c4scnc34)cc2)c1NC(=O)OC(C)c1ccccc1
• InChI: InChI=1S/C30H25N3O5S/c1-17-24(32-29(36)37-18(2)19-6-4-3-5-7-19)26(38-33-17)21-10-8-20(9-11-21)22-12-13-23(27-25(22)31-16-39-27)30(14-15-30)28(34)35/h3-13,16,18H,14-15H2,1-2H3,(H,32,36)(H,34,35)
• InChIKey: FFNYWPMAXMTPHA-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1,3-benzothiazol-7-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1,3-benzothiazol-7-yl]cyclopropane-1-carboxylic acid (CID 71265184) is 1-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1,3-benzothiazol-7-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1,3-benzothiazol-7-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1,3-benzothiazol-7-yl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)c4scnc34)cc2)c1NC(=O)OC(C)c1ccccc1.

What is the InChIKey of 1-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1,3-benzothiazol-7-yl]cyclopropane-1-carboxylic acid?

The InChIKey is FFNYWPMAXMTPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O5S/c1-17-24(32-29(36)37-18(2)19-6-4-3-5-7-19)26(38-33-17)21-10-8-20(9-11-21)22-12-13-23(27-25(22)31-16-39-27)30(14-15-30)28(34)35/h3-13,16,18H,14-15H2,1-2H3,(H,32,36)(H,34,35).

What are the key properties of 1-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1,3-benzothiazol-7-yl]cyclopropane-1-carboxylic acid?

1-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1,3-benzothiazol-7-yl]cyclopropane-1-carboxylic acid has a molecular weight of 539.61 g/mol, XLogP of 7.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1,3-benzothiazol-7-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).