1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-5-(3-hydroxypentan-3-yl)-1,3-thiazol-2-ylidene]ethanone

C22H28ClNO3S — CID 69322304

About 1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-5-(3-hydroxypentan-3-yl)-1,3-thiazol-2-ylidene]ethanone

1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-5-(3-hydroxypentan-3-yl)-1,3-thiazol-2-ylidene]ethanone (PubChem CID 69322304) has the molecular formula C22H28ClNO3S and a molecular weight of 421.99 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-5-(3-hydroxypentan-3-yl)-1,3-thiazol-2-ylidene]ethanone.

Molecular Properties

• Compound Name: 1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-5-(3-hydroxypentan-3-yl)-1,3-thiazol-2-ylidene]ethanone
• PubChem CID: 69322304
• Molecular Formula: C22H28ClNO3S
• Molecular Weight: 421.99 g/mol
• Exact Mass: 421.15
• IUPAC Name: 1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-5-(3-hydroxypentan-3-yl)-1,3-thiazol-2-ylidene]ethanone
• SMILES: CCC(O)(CC)C1=CN(CC2CCC2)C(=CC(=O)c2cc(Cl)ccc2OC)S1
• InChI: InChI=1S/C22H28ClNO3S/c1-4-22(26,5-2)20-14-24(13-15-7-6-8-15)21(28-20)12-18(25)17-11-16(23)9-10-19(17)27-3/h9-12,14-15,26H,4-8,13H2,1-3H3
• InChIKey: OSVWWKKLBFBXFA-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.99
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-5-(3-hydroxypentan-3-yl)-1,3-thiazol-2-ylidene]ethanone?

The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-5-(3-hydroxypentan-3-yl)-1,3-thiazol-2-ylidene]ethanone (CID 69322304) is 1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-5-(3-hydroxypentan-3-yl)-1,3-thiazol-2-ylidene]ethanone.

What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-5-(3-hydroxypentan-3-yl)-1,3-thiazol-2-ylidene]ethanone?

The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-5-(3-hydroxypentan-3-yl)-1,3-thiazol-2-ylidene]ethanone is CCC(O)(CC)C1=CN(CC2CCC2)C(=CC(=O)c2cc(Cl)ccc2OC)S1.

What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-5-(3-hydroxypentan-3-yl)-1,3-thiazol-2-ylidene]ethanone?

The InChIKey is OSVWWKKLBFBXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO3S/c1-4-22(26,5-2)20-14-24(13-15-7-6-8-15)21(28-20)12-18(25)17-11-16(23)9-10-19(17)27-3/h9-12,14-15,26H,4-8,13H2,1-3H3.

What are the key properties of 1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-5-(3-hydroxypentan-3-yl)-1,3-thiazol-2-ylidene]ethanone?

1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-5-(3-hydroxypentan-3-yl)-1,3-thiazol-2-ylidene]ethanone has a molecular weight of 421.99 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-5-(3-hydroxypentan-3-yl)-1,3-thiazol-2-ylidene]ethanone is sourced from PubChem (CID 69322304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).