N-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-piperidin-1-ylpropanamide

C23H21ClF3N3O3S2 — CID 6197047

About N-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-piperidin-1-ylpropanamide

N-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-piperidin-1-ylpropanamide (PubChem CID 6197047) has the molecular formula C23H21ClF3N3O3S2 and a molecular weight of 544.02 g/mol. Its IUPAC name is N-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-piperidin-1-ylpropanamide.

Molecular Properties

• Compound Name: N-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-piperidin-1-ylpropanamide
• PubChem CID: 6197047
• Molecular Formula: C23H21ClF3N3O3S2
• Molecular Weight: 544.02 g/mol
• Exact Mass: 543.07
• IUPAC Name: N-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-piperidin-1-ylpropanamide
• SMILES: O=C(CCN1CCCCC1)NN1C(=O)/C(=C/c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)SC1=S
• InChI: InChI=1S/C23H21ClF3N3O3S2/c24-17-6-4-14(23(25,26)27)12-16(17)18-7-5-15(33-18)13-19-21(32)30(22(34)35-19)28-20(31)8-11-29-9-2-1-3-10-29/h4-7,12-13H,1-3,8-11H2,(H,28,31)/b19-13-
• InChIKey: NXAQRCCISUBKMN-UYRXBGFRSA-N
• XLogP: 5.73
• TPSA: 65.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.02
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-piperidin-1-ylpropanamide?

The IUPAC name of N-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-piperidin-1-ylpropanamide (CID 6197047) is N-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-piperidin-1-ylpropanamide.

What is the SMILES notation for N-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-piperidin-1-ylpropanamide?

The canonical SMILES for N-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-piperidin-1-ylpropanamide is O=C(CCN1CCCCC1)NN1C(=O)/C(=C/c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)SC1=S.

What is the InChIKey of N-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-piperidin-1-ylpropanamide?

The InChIKey is NXAQRCCISUBKMN-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H21ClF3N3O3S2/c24-17-6-4-14(23(25,26)27)12-16(17)18-7-5-15(33-18)13-19-21(32)30(22(34)35-19)28-20(31)8-11-29-9-2-1-3-10-29/h4-7,12-13H,1-3,8-11H2,(H,28,31)/b19-13-.

What are the key properties of N-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-piperidin-1-ylpropanamide?

N-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-piperidin-1-ylpropanamide has a molecular weight of 544.02 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-piperidin-1-ylpropanamide is sourced from PubChem (CID 6197047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).