[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-1,3-thiazolidine-2-carboxylate

C29H25Cl2F2N3O8S2 — CID 122444470

About [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-1,3-thiazolidine-2-carboxylate

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-1,3-thiazolidine-2-carboxylate (PubChem CID 122444470) has the molecular formula C29H25Cl2F2N3O8S2 and a molecular weight of 716.57 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[(2-oxo-3H-1,3-benzoxazol-6-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-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-1,3-thiazolidine-2-carboxylate
• PubChem CID: 122444470
• Molecular Formula: C29H25Cl2F2N3O8S2
• Molecular Weight: 716.57 g/mol
• Exact Mass: 715.04
• IUPAC Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-1,3-thiazolidine-2-carboxylate
• SMILES: O=C(OC(Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)C1SCCN1S(=O)(=O)c1ccc2[nH]c(=O)oc2c1
• InChI: InChI=1S/C29H25Cl2F2N3O8S2/c30-19-12-34-13-20(31)18(19)11-23(16-3-6-22(43-28(32)33)25(9-16)41-14-15-1-2-15)42-27(37)26-36(7-8-45-26)46(39,40)17-4-5-21-24(10-17)44-29(38)35-21/h3-6,9-10,12-13,15,23,26,28H,1-2,7-8,11,14H2,(H,35,38)
• InChIKey: ZDEMGQUYFZIKFU-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 141.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.57
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[(2-oxo-3H-1,3-benzoxazol-6-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-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-1,3-thiazolidine-2-carboxylate (CID 122444470) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[(2-oxo-3H-1,3-benzoxazol-6-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-[(2-oxo-3H-1,3-benzoxazol-6-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-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-1,3-thiazolidine-2-carboxylate is O=C(OC(Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)C1SCCN1S(=O)(=O)c1ccc2[nH]c(=O)oc2c1.

What is the InChIKey of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-1,3-thiazolidine-2-carboxylate?

The InChIKey is ZDEMGQUYFZIKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2F2N3O8S2/c30-19-12-34-13-20(31)18(19)11-23(16-3-6-22(43-28(32)33)25(9-16)41-14-15-1-2-15)42-27(37)26-36(7-8-45-26)46(39,40)17-4-5-21-24(10-17)44-29(38)35-21/h3-6,9-10,12-13,15,23,26,28H,1-2,7-8,11,14H2,(H,35,38).

What are the key properties of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-1,3-thiazolidine-2-carboxylate?

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-1,3-thiazolidine-2-carboxylate has a molecular weight of 716.57 g/mol, XLogP of 5.80, 12 rotatable bonds, 1 hydrogen bond donors, and 10 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-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 122444470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).