N-[3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide

C21H22N2O5S2 — CID 4973507

IUPACN-[3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide
SMILESCOc1ccc(N2/C(=N/C(=O)C(C)Oc3ccccc3)SC3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C21H22N2O5S2/c1-14(28-17-6-4-3-5-7-17)20(24)22-21-23(15-8-10-16(27-2)11-9-15)18-12-30(25,26)13-19(18)29-21/h3-11,14,18-19H,12-13H2,1-2H3/b22-21-
InChIKeyJOUVMXMFQXLNKZ-DQRAZIAOSA-N
MW446.55 g/mol
LogP2.76
Rot. Bonds5

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

N-[3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide (PubChem CID 4973507) has the molecular formula C21H22N2O5S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide.

Molecular Properties

Compound NameN-[3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide
PubChem CID4973507
Molecular FormulaC21H22N2O5S2
Molecular Weight446.55 g/mol
Exact Mass446.10
IUPAC NameN-[3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide
SMILESCOc1ccc(N2/C(=N/C(=O)C(C)Oc3ccccc3)SC3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C21H22N2O5S2/c1-14(28-17-6-4-3-5-7-17)20(24)22-21-23(15-8-10-16(27-2)11-9-15)18-12-30(25,26)13-19(18)29-21/h3-11,14,18-19H,12-13H2,1-2H3/b22-21-
InChIKeyJOUVMXMFQXLNKZ-DQRAZIAOSA-N
XLogP2.76
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide?
The IUPAC name of N-[3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide (CID 4973507) is N-[3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide.
What is the SMILES notation for N-[3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide?
The canonical SMILES for N-[3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide is COc1ccc(N2/C(=N/C(=O)C(C)Oc3ccccc3)SC3CS(=O)(=O)CC32)cc1.
What is the InChIKey of N-[3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide?
The InChIKey is JOUVMXMFQXLNKZ-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O5S2/c1-14(28-17-6-4-3-5-7-17)20(24)22-21-23(15-8-10-16(27-2)11-9-15)18-12-30(25,26)13-19(18)29-21/h3-11,14,18-19H,12-13H2,1-2H3/b22-21-.
What are the key properties of N-[3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide?
N-[3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide has a molecular weight of 446.55 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxypropanamide is sourced from PubChem (CID 4973507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).