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

C17H20N2O4S2 — CID 665890

IUPACN-[3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
SMILESCC(=O)c1ccc(N2/C(=N/C(=O)C(C)C)SC3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C17H20N2O4S2/c1-10(2)16(21)18-17-19(13-6-4-12(5-7-13)11(3)20)14-8-25(22,23)9-15(14)24-17/h4-7,10,14-15H,8-9H2,1-3H3/b18-17-
InChIKeyZPJZNVUXPMEGSV-ZCXUNETKSA-N
MW380.49 g/mol
LogP2.15
Rot. Bonds3

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

N-[3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide (PubChem CID 665890) has the molecular formula C17H20N2O4S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
PubChem CID665890
Molecular FormulaC17H20N2O4S2
Molecular Weight380.49 g/mol
Exact Mass380.09
IUPAC NameN-[3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
SMILESCC(=O)c1ccc(N2/C(=N/C(=O)C(C)C)SC3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C17H20N2O4S2/c1-10(2)16(21)18-17-19(13-6-4-12(5-7-13)11(3)20)14-8-25(22,23)9-15(14)24-17/h4-7,10,14-15H,8-9H2,1-3H3/b18-17-
InChIKeyZPJZNVUXPMEGSV-ZCXUNETKSA-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-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
CID 664826
4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide
CID 3607666
4-[(5,5-dioxido-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-ethylphenyl)benzamide
CID 4176498
N-[(2Z)-3-(4-acetylphenyl)-5,5-dioxidotetrahydrothieno[3,4-d][1,3]thiazol-2(3H)-ylidene]-3-cyclopentylpropanamide
CID 4903072
3-cyclopentyl-N-[(2Z)-3-[4-(dimethylamino)phenyl]-5,5-dioxidotetrahydrothieno[3,4-d][1,3]thiazol-2(3H)-ylidene]propanamide
CID 4903247
3-cyclopentyl-N-[3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 4905820
N-[(2E)-3-(3-acetylphenyl)-5,5-dioxidotetrahydrothieno[3,4-d][1,3]thiazol-2(3H)-ylidene]cyclohexanecarboxamide
CID 4909206
4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-[(4-methylphenyl)methyl]benzamide
CID 22588432
4-({5,5-dioxo-3aH,4H,6H,6aH-5lambda6-thieno[3,4-d][1,3]thiazol-2-yl}amino)-N-(1-phenylethyl)benzamide
CID 22588435
4-[(5,5-diketo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yl)amino]-N-(2-phenylpropyl)benzamide
CID 22588472
3-[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)amino]-N~1~-(4-isopropylphenyl)benzamide
CID 24789579
3-[(5,5-dioxido-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-ethylphenyl)benzamide
CID 24789590

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide?
The IUPAC name of N-[3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide (CID 665890) is N-[3-(4-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-[3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide?
The canonical SMILES for N-[3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide is CC(=O)c1ccc(N2/C(=N/C(=O)C(C)C)SC3CS(=O)(=O)CC32)cc1.
What is the InChIKey of N-[3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide?
The InChIKey is ZPJZNVUXPMEGSV-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H20N2O4S2/c1-10(2)16(21)18-17-19(13-6-4-12(5-7-13)11(3)20)14-8-25(22,23)9-15(14)24-17/h4-7,10,14-15H,8-9H2,1-3H3/b18-17-.
What are the key properties of N-[3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide?
N-[3-(4-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-[3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide is sourced from PubChem (CID 665890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).