1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(S)-(2-chlorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]ethanone

C22H18ClNO4S — CID 58554491

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(S)-(2-chlorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]ethanone

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(S)-(2-chlorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]ethanone (PubChem CID 58554491) has the molecular formula C22H18ClNO4S and a molecular weight of 427.91 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(S)-(2-chlorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(S)-(2-chlorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]ethanone
• PubChem CID: 58554491
• Molecular Formula: C22H18ClNO4S
• Molecular Weight: 427.91 g/mol
• Exact Mass: 427.06
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(S)-(2-chlorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]ethanone
• SMILES: O=C(Cc1ncc([C@@H](O)c2ccccc2Cl)s1)C1(c2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C22H18ClNO4S/c23-15-4-2-1-3-14(15)21(26)18-11-24-20(29-18)10-19(25)22(7-8-22)13-5-6-16-17(9-13)28-12-27-16/h1-6,9,11,21,26H,7-8,10,12H2/t21-/m0/s1
• InChIKey: SSVFYIQEEJTUER-NRFANRHFSA-N
• XLogP: 4.45
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.91
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(S)-(2-chlorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]ethanone?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(S)-(2-chlorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]ethanone (CID 58554491) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(S)-(2-chlorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]ethanone.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(S)-(2-chlorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]ethanone?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(S)-(2-chlorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]ethanone is O=C(Cc1ncc([C@@H](O)c2ccccc2Cl)s1)C1(c2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(S)-(2-chlorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]ethanone?

The InChIKey is SSVFYIQEEJTUER-NRFANRHFSA-N. The full InChI is InChI=1S/C22H18ClNO4S/c23-15-4-2-1-3-14(15)21(26)18-11-24-20(29-18)10-19(25)22(7-8-22)13-5-6-16-17(9-13)28-12-27-16/h1-6,9,11,21,26H,7-8,10,12H2/t21-/m0/s1.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(S)-(2-chlorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]ethanone?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(S)-(2-chlorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]ethanone has a molecular weight of 427.91 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(S)-(2-chlorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]ethanone is sourced from PubChem (CID 58554491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).