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

C17H20N2O4S2 — CID 7092457

IUPACN-[(3aS,6aS)-3-(3-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
SMILESCC(=O)c1cccc(N2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1
InChIInChI=1S/C17H20N2O4S2/c1-10(2)16(21)18-17-19(13-6-4-5-12(7-13)11(3)20)14-8-25(22,23)9-15(14)24-17/h4-7,10,14-15H,8-9H2,1-3H3/b18-17-/t14-,15+/m0/s1
InChIKeyCQUAAHWMEOWMQJ-PLDZJGDPSA-N
MW380.49 g/mol
LogP2.15
Rot. Bonds3

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

N-[(3aS,6aS)-3-(3-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide (PubChem CID 7092457) has the molecular formula C17H20N2O4S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[(3aS,6aS)-3-(3-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(3aS,6aS)-3-(3-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
PubChem CID7092457
Molecular FormulaC17H20N2O4S2
Molecular Weight380.49 g/mol
Exact Mass380.09
IUPAC NameN-[(3aS,6aS)-3-(3-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
SMILESCC(=O)c1cccc(N2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1
InChIInChI=1S/C17H20N2O4S2/c1-10(2)16(21)18-17-19(13-6-4-5-12(7-13)11(3)20)14-8-25(22,23)9-15(14)24-17/h4-7,10,14-15H,8-9H2,1-3H3/b18-17-/t14-,15+/m0/s1
InChIKeyCQUAAHWMEOWMQJ-PLDZJGDPSA-N
XLogP2.15
TPSA83.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
CID 4899334
4-[[(3aR,6aR)-3-(3-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 40768569
(2R)-N-[(3aS,6aS)-3-(3-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide
CID 98655259
N-[(3aR,6aR)-3-(3,4-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
CID 7655127
N-[3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
CID 4973108
N-[(3aS,6aS)-3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
CID 7595930
N-[(3aS,6aR)-3-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
CID 7655137
N-[(3aS,6aS)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
CID 7655168
N-[(3aR,6aS)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
CID 39879640
(2S)-N-[(3aR,6aR)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide
CID 51860784
N-[(3aR,6aR)-3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 11914020
N-[(3aR,6aR)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide
CID 7312494

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aS)-3-(3-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide?
The IUPAC name of N-[(3aS,6aS)-3-(3-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide (CID 7092457) is N-[(3aS,6aS)-3-(3-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide.
What is the SMILES notation for N-[(3aS,6aS)-3-(3-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide?
The canonical SMILES for N-[(3aS,6aS)-3-(3-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide is CC(=O)c1cccc(N2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1.
What is the InChIKey of N-[(3aS,6aS)-3-(3-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide?
The InChIKey is CQUAAHWMEOWMQJ-PLDZJGDPSA-N. The full InChI is InChI=1S/C17H20N2O4S2/c1-10(2)16(21)18-17-19(13-6-4-5-12(7-13)11(3)20)14-8-25(22,23)9-15(14)24-17/h4-7,10,14-15H,8-9H2,1-3H3/b18-17-/t14-,15+/m0/s1.
What are the key properties of N-[(3aS,6aS)-3-(3-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide?
N-[(3aS,6aS)-3-(3-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide has a molecular weight of 380.49 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aS)-3-(3-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide is sourced from PubChem (CID 7092457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).