sodium 1-[2-[1-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethylamino]-2-oxoethyl]cyclobutane-1-carboxylate

C19H20ClN2NaO3S — CID 154848260

About sodium 1-[2-[1-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethylamino]-2-oxoethyl]cyclobutane-1-carboxylate

sodium 1-[2-[1-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethylamino]-2-oxoethyl]cyclobutane-1-carboxylate (PubChem CID 154848260) has the molecular formula C19H20ClN2NaO3S and a molecular weight of 414.89 g/mol. Its IUPAC name is sodium 1-[2-[1-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethylamino]-2-oxoethyl]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: sodium 1-[2-[1-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethylamino]-2-oxoethyl]cyclobutane-1-carboxylate
• PubChem CID: 154848260
• Molecular Formula: C19H20ClN2NaO3S
• Molecular Weight: 414.89 g/mol
• Exact Mass: 414.08
• IUPAC Name: sodium 1-[2-[1-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethylamino]-2-oxoethyl]cyclobutane-1-carboxylate
• SMILES: Cc1sc(C(C)NC(=O)CC2(C(=O)[O-])CCC2)nc1-c1ccc(Cl)cc1.[Na+]
• InChI: InChI=1S/C19H21ClN2O3S.Na/c1-11(21-15(23)10-19(18(24)25)8-3-9-19)17-22-16(12(2)26-17)13-4-6-14(20)7-5-13;/h4-7,11H,3,8-10H2,1-2H3,(H,21,23)(H,24,25);/q;+1/p-1
• InChIKey: DXFOJGUZNJMEDG-UHFFFAOYSA-M
• XLogP: 0.26
• TPSA: 82.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.89
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of sodium 1-[2-[1-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethylamino]-2-oxoethyl]cyclobutane-1-carboxylate?

The IUPAC name of sodium 1-[2-[1-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethylamino]-2-oxoethyl]cyclobutane-1-carboxylate (CID 154848260) is sodium 1-[2-[1-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethylamino]-2-oxoethyl]cyclobutane-1-carboxylate.

What is the SMILES notation for sodium 1-[2-[1-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethylamino]-2-oxoethyl]cyclobutane-1-carboxylate?

The canonical SMILES for sodium 1-[2-[1-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethylamino]-2-oxoethyl]cyclobutane-1-carboxylate is Cc1sc(C(C)NC(=O)CC2(C(=O)[O-])CCC2)nc1-c1ccc(Cl)cc1.[Na+].

What is the InChIKey of sodium 1-[2-[1-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethylamino]-2-oxoethyl]cyclobutane-1-carboxylate?

The InChIKey is DXFOJGUZNJMEDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21ClN2O3S.Na/c1-11(21-15(23)10-19(18(24)25)8-3-9-19)17-22-16(12(2)26-17)13-4-6-14(20)7-5-13;/h4-7,11H,3,8-10H2,1-2H3,(H,21,23)(H,24,25);/q;+1/p-1.

What are the key properties of sodium 1-[2-[1-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethylamino]-2-oxoethyl]cyclobutane-1-carboxylate?

sodium 1-[2-[1-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethylamino]-2-oxoethyl]cyclobutane-1-carboxylate has a molecular weight of 414.89 g/mol, XLogP of 0.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 1-[2-[1-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethylamino]-2-oxoethyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 154848260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).