3-[[N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3-(trifluoromethyl)anilino]methyl]-4-methoxybenzaldehyde

C21H19F3N2O4S2 — CID 6592505

IUPAC3-[[N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3-(trifluoromethyl)anilino]methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1CN(C1=N[C@H]2CS(=O)(=O)C[C@@H]2S1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N2O4S2/c1-30-18-6-5-13(10-27)7-14(18)9-26(16-4-2-3-15(8-16)21(22,23)24)20-25-17-11-32(28,29)12-19(17)31-20/h2-8,10,17,19H,9,11-12H2,1H3/t17-,19-/m0/s1
InChIKeyFRLRWBRFBBDZQJ-HKUYNNGSSA-N
MW484.52 g/mol
LogP3.80
Rot. Bonds5

About 3-[[N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3-(trifluoromethyl)anilino]methyl]-4-methoxybenzaldehyde

3-[[N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3-(trifluoromethyl)anilino]methyl]-4-methoxybenzaldehyde (PubChem CID 6592505) has the molecular formula C21H19F3N2O4S2 and a molecular weight of 484.52 g/mol. Its IUPAC name is 3-[[N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3-(trifluoromethyl)anilino]methyl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[[N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3-(trifluoromethyl)anilino]methyl]-4-methoxybenzaldehyde
PubChem CID6592505
Molecular FormulaC21H19F3N2O4S2
Molecular Weight484.52 g/mol
Exact Mass484.07
IUPAC Name3-[[N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3-(trifluoromethyl)anilino]methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1CN(C1=N[C@H]2CS(=O)(=O)C[C@@H]2S1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N2O4S2/c1-30-18-6-5-13(10-27)7-14(18)9-26(16-4-2-3-15(8-16)21(22,23)24)20-25-17-11-32(28,29)12-19(17)31-20/h2-8,10,17,19H,9,11-12H2,1H3/t17-,19-/m0/s1
InChIKeyFRLRWBRFBBDZQJ-HKUYNNGSSA-N
XLogP3.80
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3-(trifluoromethyl)anilino]methyl]-4-methoxybenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3-(trifluoromethyl)anilino]methyl]-4-methoxybenzaldehyde?
The IUPAC name of 3-[[N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3-(trifluoromethyl)anilino]methyl]-4-methoxybenzaldehyde (CID 6592505) is 3-[[N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3-(trifluoromethyl)anilino]methyl]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[[N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3-(trifluoromethyl)anilino]methyl]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[[N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3-(trifluoromethyl)anilino]methyl]-4-methoxybenzaldehyde is COc1ccc(C=O)cc1CN(C1=N[C@H]2CS(=O)(=O)C[C@@H]2S1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[[N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3-(trifluoromethyl)anilino]methyl]-4-methoxybenzaldehyde?
The InChIKey is FRLRWBRFBBDZQJ-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H19F3N2O4S2/c1-30-18-6-5-13(10-27)7-14(18)9-26(16-4-2-3-15(8-16)21(22,23)24)20-25-17-11-32(28,29)12-19(17)31-20/h2-8,10,17,19H,9,11-12H2,1H3/t17-,19-/m0/s1.
What are the key properties of 3-[[N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3-(trifluoromethyl)anilino]methyl]-4-methoxybenzaldehyde?
3-[[N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3-(trifluoromethyl)anilino]methyl]-4-methoxybenzaldehyde has a molecular weight of 484.52 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3-(trifluoromethyl)anilino]methyl]-4-methoxybenzaldehyde is sourced from PubChem (CID 6592505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).