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

C17H20N2O4S2 — CID 665528

IUPACN-[3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
SMILESCCCC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(C(C)=O)cc1
InChIInChI=1S/C17H20N2O4S2/c1-3-4-16(21)18-17-19(13-7-5-12(6-8-13)11(2)20)14-9-25(22,23)10-15(14)24-17/h5-8,14-15H,3-4,9-10H2,1-2H3/b18-17-
InChIKeyRMRNPHQJIWMPGA-ZCXUNETKSA-N
MW380.49 g/mol
LogP2.29
Rot. Bonds4

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

N-[3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide (PubChem CID 665528) 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]butanamide.

Molecular Properties

Compound NameN-[3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
PubChem CID665528
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]butanamide
SMILESCCCC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(C(C)=O)cc1
InChIInChI=1S/C17H20N2O4S2/c1-3-4-16(21)18-17-19(13-7-5-12(6-8-13)11(2)20)14-9-25(22,23)10-15(14)24-17/h5-8,14-15H,3-4,9-10H2,1-2H3/b18-17-
InChIKeyRMRNPHQJIWMPGA-ZCXUNETKSA-N
XLogP2.29
TPSA83.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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]butanamide?
The IUPAC name of N-[3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide (CID 665528) is N-[3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide.
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]butanamide?
The canonical SMILES for N-[3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide is CCCC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(C(C)=O)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]butanamide?
The InChIKey is RMRNPHQJIWMPGA-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H20N2O4S2/c1-3-4-16(21)18-17-19(13-7-5-12(6-8-13)11(2)20)14-9-25(22,23)10-15(14)24-17/h5-8,14-15H,3-4,9-10H2,1-2H3/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]butanamide?
N-[3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide has a molecular weight of 380.49 g/mol, XLogP of 2.29, 4 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]butanamide is sourced from PubChem (CID 665528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).