methyl 1-[6-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-pyridinyl]cyclopropane-1-carboxylate

C29H26ClN3O4S — CID 71266466

About methyl 1-[6-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-pyridinyl]cyclopropane-1-carboxylate

methyl 1-[6-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-pyridinyl]cyclopropane-1-carboxylate (PubChem CID 71266466) has the molecular formula C29H26ClN3O4S and a molecular weight of 548.06 g/mol. Its IUPAC name is methyl 1-[6-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-pyridinyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[6-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-pyridinyl]cyclopropane-1-carboxylate
• PubChem CID: 71266466
• Molecular Formula: C29H26ClN3O4S
• Molecular Weight: 548.06 g/mol
• Exact Mass: 547.13
• IUPAC Name: methyl 1-[6-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-pyridinyl]cyclopropane-1-carboxylate
• SMILES: COC(=O)C1(c2ccc(-c3ccc(-c4snc(C)c4NC(=O)O[C@H](C)c4ccccc4Cl)cc3)nc2)CC1
• InChI: InChI=1S/C29H26ClN3O4S/c1-17-25(32-28(35)37-18(2)22-6-4-5-7-23(22)30)26(38-33-17)20-10-8-19(9-11-20)24-13-12-21(16-31-24)29(14-15-29)27(34)36-3/h4-13,16,18H,14-15H2,1-3H3,(H,32,35)/t18-/m1/s1
• InChIKey: HSZRMKBMDWYYQO-GOSISDBHSA-N
• XLogP: 7.35
• TPSA: 90.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.06
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 1-[6-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-pyridinyl]cyclopropane-1-carboxylate?

The IUPAC name of methyl 1-[6-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-pyridinyl]cyclopropane-1-carboxylate (CID 71266466) is methyl 1-[6-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-pyridinyl]cyclopropane-1-carboxylate.

What is the SMILES notation for methyl 1-[6-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-pyridinyl]cyclopropane-1-carboxylate?

The canonical SMILES for methyl 1-[6-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-pyridinyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(-c3ccc(-c4snc(C)c4NC(=O)O[C@H](C)c4ccccc4Cl)cc3)nc2)CC1.

What is the InChIKey of methyl 1-[6-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-pyridinyl]cyclopropane-1-carboxylate?

The InChIKey is HSZRMKBMDWYYQO-GOSISDBHSA-N. The full InChI is InChI=1S/C29H26ClN3O4S/c1-17-25(32-28(35)37-18(2)22-6-4-5-7-23(22)30)26(38-33-17)20-10-8-19(9-11-20)24-13-12-21(16-31-24)29(14-15-29)27(34)36-3/h4-13,16,18H,14-15H2,1-3H3,(H,32,35)/t18-/m1/s1.

What are the key properties of methyl 1-[6-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-pyridinyl]cyclopropane-1-carboxylate?

methyl 1-[6-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-pyridinyl]cyclopropane-1-carboxylate has a molecular weight of 548.06 g/mol, XLogP of 7.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[6-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-pyridinyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 71266466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).