[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-1,3-thiazolidine-2-carboxylate

C29H26Cl2F2N4O7S2 — CID 122444518

About [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-1,3-thiazolidine-2-carboxylate

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-1,3-thiazolidine-2-carboxylate (PubChem CID 122444518) has the molecular formula C29H26Cl2F2N4O7S2 and a molecular weight of 715.58 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-1,3-thiazolidine-2-carboxylate.

Molecular Properties

• Compound Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-1,3-thiazolidine-2-carboxylate
• PubChem CID: 122444518
• Molecular Formula: C29H26Cl2F2N4O7S2
• Molecular Weight: 715.58 g/mol
• Exact Mass: 714.06
• IUPAC Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-1,3-thiazolidine-2-carboxylate
• SMILES: Cc1noc2ncc(S(=O)(=O)N3CCSC3C(=O)OC(Cc3c(Cl)cncc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)cc12
• InChI: InChI=1S/C29H26Cl2F2N4O7S2/c1-15-19-9-18(11-35-26(19)44-36-15)46(39,40)37-6-7-45-27(37)28(38)42-24(10-20-21(30)12-34-13-22(20)31)17-4-5-23(43-29(32)33)25(8-17)41-14-16-2-3-16/h4-5,8-9,11-13,16,24,27,29H,2-3,6-7,10,14H2,1H3
• InChIKey: DAQPFFUTQSVSLN-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 133.95 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	715.58
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-1,3-thiazolidine-2-carboxylate?

The IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-1,3-thiazolidine-2-carboxylate (CID 122444518) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-1,3-thiazolidine-2-carboxylate.

What is the SMILES notation for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-1,3-thiazolidine-2-carboxylate?

The canonical SMILES for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-1,3-thiazolidine-2-carboxylate is Cc1noc2ncc(S(=O)(=O)N3CCSC3C(=O)OC(Cc3c(Cl)cncc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)cc12.

What is the InChIKey of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-1,3-thiazolidine-2-carboxylate?

The InChIKey is DAQPFFUTQSVSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2F2N4O7S2/c1-15-19-9-18(11-35-26(19)44-36-15)46(39,40)37-6-7-45-27(37)28(38)42-24(10-20-21(30)12-34-13-22(20)31)17-4-5-23(43-29(32)33)25(8-17)41-14-16-2-3-16/h4-5,8-9,11-13,16,24,27,29H,2-3,6-7,10,14H2,1H3.

What are the key properties of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-1,3-thiazolidine-2-carboxylate?

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-1,3-thiazolidine-2-carboxylate has a molecular weight of 715.58 g/mol, XLogP of 6.21, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)sulfonyl]-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 122444518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).