3-cyclopentyl-N-[3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide

C21H27FN2O3S2 — CID 4975217

About 3-cyclopentyl-N-[3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide

3-cyclopentyl-N-[3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide (PubChem CID 4975217) has the molecular formula C21H27FN2O3S2 and a molecular weight of 438.59 g/mol. Its IUPAC name is 3-cyclopentyl-N-[3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide.

Molecular Properties

• Compound Name: 3-cyclopentyl-N-[3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
• PubChem CID: 4975217
• Molecular Formula: C21H27FN2O3S2
• Molecular Weight: 438.59 g/mol
• Exact Mass: 438.14
• IUPAC Name: 3-cyclopentyl-N-[3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
• SMILES: O=C(CCC1CCCC1)/N=C1\SC2CS(=O)(=O)CC2N1CCc1ccc(F)cc1
• InChI: InChI=1S/C21H27FN2O3S2/c22-17-8-5-16(6-9-17)11-12-24-18-13-29(26,27)14-19(18)28-21(24)23-20(25)10-7-15-3-1-2-4-15/h5-6,8-9,15,18-19H,1-4,7,10-14H2/b23-21-
• InChIKey: YSKYGXACGDRDLS-LNVKXUELSA-N
• XLogP: 3.44
• TPSA: 66.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.59
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide?

The IUPAC name of 3-cyclopentyl-N-[3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide (CID 4975217) is 3-cyclopentyl-N-[3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide.

What is the SMILES notation for 3-cyclopentyl-N-[3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide?

The canonical SMILES for 3-cyclopentyl-N-[3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide is O=C(CCC1CCCC1)/N=C1\SC2CS(=O)(=O)CC2N1CCc1ccc(F)cc1.

What is the InChIKey of 3-cyclopentyl-N-[3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide?

The InChIKey is YSKYGXACGDRDLS-LNVKXUELSA-N. The full InChI is InChI=1S/C21H27FN2O3S2/c22-17-8-5-16(6-9-17)11-12-24-18-13-29(26,27)14-19(18)28-21(24)23-20(25)10-7-15-3-1-2-4-15/h5-6,8-9,15,18-19H,1-4,7,10-14H2/b23-21-.

What are the key properties of 3-cyclopentyl-N-[3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide?

3-cyclopentyl-N-[3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide has a molecular weight of 438.59 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-N-[3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide is sourced from PubChem (CID 4975217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).