(1Z)-1-[3-[2-(2,2-difluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]phenyl]urea

C28H22F5N7O4S — CID 155581480

About (1Z)-1-[3-[2-(2,2-difluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]phenyl]urea

(1Z)-1-[3-[2-(2,2-difluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]phenyl]urea (PubChem CID 155581480) has the molecular formula C28H22F5N7O4S and a molecular weight of 647.59 g/mol. Its IUPAC name is (1Z)-1-[3-[2-(2,2-difluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]phenyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-[2-(2,2-difluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]phenyl]urea
• PubChem CID: 155581480
• Molecular Formula: C28H22F5N7O4S
• Molecular Weight: 647.59 g/mol
• Exact Mass: 647.14
• IUPAC Name: (1Z)-1-[3-[2-(2,2-difluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]phenyl]urea
• SMILES: Cc1ccc(COCC(F)F)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(-c3nnn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C28H22F5N7O4S/c1-16-2-3-18(13-43-14-23(29)30)22(12-16)39-24(41)15-45-27(39)35-26(42)34-19-6-4-17(5-7-19)25-36-38-40(37-25)20-8-10-21(11-9-20)44-28(31,32)33/h2-12,23H,13-15H2,1H3,(H,34,42)/b35-27-
• InChIKey: YJZWWSZTXBVAGJ-LSWMGQQCSA-N
• XLogP: 5.99
• TPSA: 123.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.59
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_C(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[3-[2-(2,2-difluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]phenyl]urea?

The IUPAC name of (1Z)-1-[3-[2-(2,2-difluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]phenyl]urea (CID 155581480) is (1Z)-1-[3-[2-(2,2-difluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]phenyl]urea.

What is the SMILES notation for (1Z)-1-[3-[2-(2,2-difluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]phenyl]urea?

The canonical SMILES for (1Z)-1-[3-[2-(2,2-difluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]phenyl]urea is Cc1ccc(COCC(F)F)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(-c3nnn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

What is the InChIKey of (1Z)-1-[3-[2-(2,2-difluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]phenyl]urea?

The InChIKey is YJZWWSZTXBVAGJ-LSWMGQQCSA-N. The full InChI is InChI=1S/C28H22F5N7O4S/c1-16-2-3-18(13-43-14-23(29)30)22(12-16)39-24(41)15-45-27(39)35-26(42)34-19-6-4-17(5-7-19)25-36-38-40(37-25)20-8-10-21(11-9-20)44-28(31,32)33/h2-12,23H,13-15H2,1H3,(H,34,42)/b35-27-.

What are the key properties of (1Z)-1-[3-[2-(2,2-difluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]phenyl]urea?

(1Z)-1-[3-[2-(2,2-difluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]phenyl]urea has a molecular weight of 647.59 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-[2-(2,2-difluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]phenyl]urea is sourced from PubChem (CID 155581480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).