sodium 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C29H24ClN2NaO4S — CID 144533996

About sodium 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate

sodium 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 144533996) has the molecular formula C29H24ClN2NaO4S and a molecular weight of 555.03 g/mol. Its IUPAC name is sodium 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: sodium 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 144533996
• Molecular Formula: C29H24ClN2NaO4S
• Molecular Weight: 555.03 g/mol
• Exact Mass: 554.10
• IUPAC Name: sodium 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• SMILES: Cc1snc(-c2ccc(-c3ccc(C4(C(=O)[O-])CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl.[Na+]
• InChI: InChI=1S/C29H25ClN2O4S.Na/c1-17(23-5-3-4-6-24(23)30)36-28(35)31-25-18(2)37-32-26(25)21-9-7-19(8-10-21)20-11-13-22(14-12-20)29(15-16-29)27(33)34;/h3-14,17H,15-16H2,1-2H3,(H,31,35)(H,33,34);/q;+1/p-1/t17-;/m1./s1
• InChIKey: GATZXABKDYBOGK-UNTBIKODSA-M
• XLogP: 3.53
• TPSA: 91.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.03
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of sodium 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of sodium 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 144533996) is sodium 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for sodium 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for sodium 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate is Cc1snc(-c2ccc(-c3ccc(C4(C(=O)[O-])CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl.[Na+].

What is the InChIKey of sodium 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The InChIKey is GATZXABKDYBOGK-UNTBIKODSA-M. The full InChI is InChI=1S/C29H25ClN2O4S.Na/c1-17(23-5-3-4-6-24(23)30)36-28(35)31-25-18(2)37-32-26(25)21-9-7-19(8-10-21)20-11-13-22(14-12-20)29(15-16-29)27(33)34;/h3-14,17H,15-16H2,1-2H3,(H,31,35)(H,33,34);/q;+1/p-1/t17-;/m1./s1.

What are the key properties of sodium 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

sodium 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 555.03 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 144533996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).