[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate

C28H25Cl2F2N3O8S2 — CID 123917357

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate (PubChem CID 123917357) has the molecular formula C28H25Cl2F2N3O8S2 and a molecular weight of 704.56 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
• PubChem CID: 123917357
• Molecular Formula: C28H25Cl2F2N3O8S2
• Molecular Weight: 704.56 g/mol
• Exact Mass: 703.04
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
• SMILES: O=C(O[C@@H](Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)C1SCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H25Cl2F2N3O8S2/c29-21-13-33-14-22(30)20(21)12-24(17-3-8-23(43-28(31)32)25(11-17)41-15-16-1-2-16)42-27(36)26-34(9-10-44-26)45(39,40)19-6-4-18(5-7-19)35(37)38/h3-8,11,13-14,16,24,26,28H,1-2,9-10,12,15H2/t24-,26?/m0/s1
• InChIKey: NGCLPDLAEFDWDQ-QSAPEBAKSA-N
• XLogP: 6.28
• TPSA: 138.17 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.56
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate (CID 123917357) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate is O=C(O[C@@H](Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)C1SCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate?

The InChIKey is NGCLPDLAEFDWDQ-QSAPEBAKSA-N. The full InChI is InChI=1S/C28H25Cl2F2N3O8S2/c29-21-13-33-14-22(30)20(21)12-24(17-3-8-23(43-28(31)32)25(11-17)41-15-16-1-2-16)42-27(36)26-34(9-10-44-26)45(39,40)19-6-4-18(5-7-19)35(37)38/h3-8,11,13-14,16,24,26,28H,1-2,9-10,12,15H2/t24-,26?/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate has a molecular weight of 704.56 g/mol, XLogP of 6.28, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 123917357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).