N-[3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide

C15H16N2O5S2 — CID 4904572

IUPACN-[3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
SMILESCCC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N2O5S2/c1-2-14(18)16-15-17(10-6-24(19,20)7-13(10)23-15)9-3-4-11-12(5-9)22-8-21-11/h3-5,10,13H,2,6-8H2,1H3/b16-15-
InChIKeyNDSKNMBPIYREKY-NXVVXOECSA-N
MW368.44 g/mol
LogP1.43
Rot. Bonds2

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

N-[3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide (PubChem CID 4904572) has the molecular formula C15H16N2O5S2 and a molecular weight of 368.44 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
PubChem CID4904572
Molecular FormulaC15H16N2O5S2
Molecular Weight368.44 g/mol
Exact Mass368.05
IUPAC NameN-[3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
SMILESCCC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N2O5S2/c1-2-14(18)16-15-17(10-6-24(19,20)7-13(10)23-15)9-3-4-11-12(5-9)22-8-21-11/h3-5,10,13H,2,6-8H2,1H3/b16-15-
InChIKeyNDSKNMBPIYREKY-NXVVXOECSA-N
XLogP1.43
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide
CID 39741637
N-[(3aR,6aR)-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-phenylacetamide
CID 41132927
N-[(3aR,6aR)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
CID 41075242
N-[(3aS,6aS)-3-(1,3-benzodioxol-5-ylmethyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 39741202
N-[(3aR,6aS)-3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
CID 40893896
N-[(3aS,6aR)-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]acetamide
CID 7619486
N-[(3aR,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]-3,3-dimethylbutanamide
CID 40894058
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
4-[[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]amino]-4-oxobutanoic acid
CID 4890526
N-[(3aS,6aS)-3-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 7711938
(2R)-N-[(3aR,6aR)-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-methylbutanamide
CID 11909149
(2S)-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-methylbutanamide
CID 7596368

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide (CID 4904572) is N-[3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide is CCC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide?
The InChIKey is NDSKNMBPIYREKY-NXVVXOECSA-N. The full InChI is InChI=1S/C15H16N2O5S2/c1-2-14(18)16-15-17(10-6-24(19,20)7-13(10)23-15)9-3-4-11-12(5-9)22-8-21-11/h3-5,10,13H,2,6-8H2,1H3/b16-15-.
What are the key properties of N-[3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide?
N-[3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide has a molecular weight of 368.44 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide is sourced from PubChem (CID 4904572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).