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

C28H22ClN2NaO4S — CID 144534000

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

sodium 1-[4-[4-[4-[(2-chlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 144534000) has the molecular formula C28H22ClN2NaO4S and a molecular weight of 541.00 g/mol. Its IUPAC name is sodium 1-[4-[4-[4-[(2-chlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: sodium 1-[4-[4-[4-[(2-chlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 144534000
• Molecular Formula: C28H22ClN2NaO4S
• Molecular Weight: 541.00 g/mol
• Exact Mass: 540.09
• IUPAC Name: sodium 1-[4-[4-[4-[(2-chlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• SMILES: Cc1nsc(-c2ccc(-c3ccc(C4(C(=O)[O-])CC4)cc3)cc2)c1NC(=O)OCc1ccccc1Cl.[Na+]
• InChI: InChI=1S/C28H23ClN2O4S.Na/c1-17-24(30-27(34)35-16-21-4-2-3-5-23(21)29)25(36-31-17)20-8-6-18(7-9-20)19-10-12-22(13-11-19)28(14-15-28)26(32)33;/h2-13H,14-16H2,1H3,(H,30,34)(H,32,33);/q;+1/p-1
• InChIKey: FEAZTAHEPYYKPM-UHFFFAOYSA-M
• XLogP: 2.97
• TPSA: 91.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.00
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of sodium 1-[4-[4-[4-[(2-chlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 144534000) is sodium 1-[4-[4-[4-[(2-chlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

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

The canonical SMILES for sodium 1-[4-[4-[4-[(2-chlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is Cc1nsc(-c2ccc(-c3ccc(C4(C(=O)[O-])CC4)cc3)cc2)c1NC(=O)OCc1ccccc1Cl.[Na+].

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

The InChIKey is FEAZTAHEPYYKPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H23ClN2O4S.Na/c1-17-24(30-27(34)35-16-21-4-2-3-5-23(21)29)25(36-31-17)20-8-6-18(7-9-20)19-10-12-22(13-11-19)28(14-15-28)26(32)33;/h2-13H,14-16H2,1H3,(H,30,34)(H,32,33);/q;+1/p-1.

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

sodium 1-[4-[4-[4-[(2-chlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 541.00 g/mol, XLogP of 2.97, 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-[(2-chlorophenyl)methoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 144534000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).