N-[(3aS,6aS)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide

C22H22N2O4S2 — CID 41076342

About N-[(3aS,6aS)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide

N-[(3aS,6aS)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide (PubChem CID 41076342) has the molecular formula C22H22N2O4S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-[(3aS,6aS)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(3aS,6aS)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
• PubChem CID: 41076342
• Molecular Formula: C22H22N2O4S2
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.10
• IUPAC Name: N-[(3aS,6aS)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
• SMILES: O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1)C1CC1
• InChI: InChI=1S/C22H22N2O4S2/c25-21(16-6-7-16)23-22-24(19-13-30(26,27)14-20(19)29-22)17-8-10-18(11-9-17)28-12-15-4-2-1-3-5-15/h1-5,8-11,16,19-20H,6-7,12-14H2/b23-22-/t19-,20+/m0/s1
• InChIKey: RVFJTAGKELLEKQ-JGNZBCPXSA-N
• XLogP: 3.28
• TPSA: 76.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aS)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide?

The IUPAC name of N-[(3aS,6aS)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide (CID 41076342) is N-[(3aS,6aS)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide.

What is the SMILES notation for N-[(3aS,6aS)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide?

The canonical SMILES for N-[(3aS,6aS)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide is O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1)C1CC1.

What is the InChIKey of N-[(3aS,6aS)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide?

The InChIKey is RVFJTAGKELLEKQ-JGNZBCPXSA-N. The full InChI is InChI=1S/C22H22N2O4S2/c25-21(16-6-7-16)23-22-24(19-13-30(26,27)14-20(19)29-22)17-8-10-18(11-9-17)28-12-15-4-2-1-3-5-15/h1-5,8-11,16,19-20H,6-7,12-14H2/b23-22-/t19-,20+/m0/s1.

What are the key properties of N-[(3aS,6aS)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide?

N-[(3aS,6aS)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide has a molecular weight of 442.56 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,6aS)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide is sourced from PubChem (CID 41076342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).