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

C17H22N2O3S2 — CID 92670087

IUPACN-[(3aR,6aS)-5,5-dioxo-3-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
SMILESCCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H](C)c1ccccc1
InChIInChI=1S/C17H22N2O3S2/c1-3-7-16(20)18-17-19(12(2)13-8-5-4-6-9-13)14-10-24(21,22)11-15(14)23-17/h4-6,8-9,12,14-15H,3,7,10-11H2,1-2H3/b18-17-/t12-,14+,15+/m0/s1
InChIKeyHVYUWHCEOXWNOC-JGHBPBROSA-N
MW366.51 g/mol
LogP2.64
Rot. Bonds4

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

N-[(3aR,6aS)-5,5-dioxo-3-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide (PubChem CID 92670087) has the molecular formula C17H22N2O3S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is N-[(3aR,6aS)-5,5-dioxo-3-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide.

Molecular Properties

Compound NameN-[(3aR,6aS)-5,5-dioxo-3-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
PubChem CID92670087
Molecular FormulaC17H22N2O3S2
Molecular Weight366.51 g/mol
Exact Mass366.11
IUPAC NameN-[(3aR,6aS)-5,5-dioxo-3-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
SMILESCCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H](C)c1ccccc1
InChIInChI=1S/C17H22N2O3S2/c1-3-7-16(20)18-17-19(12(2)13-8-5-4-6-9-13)14-10-24(21,22)11-15(14)23-17/h4-6,8-9,12,14-15H,3,7,10-11H2,1-2H3/b18-17-/t12-,14+,15+/m0/s1
InChIKeyHVYUWHCEOXWNOC-JGHBPBROSA-N
XLogP2.64
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3aS,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
CID 7640048
N-[(3aS,6aR)-5,5-dioxo-3-(2-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 39741303
N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-3-methylbutanamide
CID 4887768
N-[(3aR,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
CID 27308123
4-[[(3aS,6aR)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoate
CID 7710413
(2S)-N-[(3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylbutanamide
CID 40917858
N-[(3aR,6aS)-5,5-dioxo-3-(2-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
CID 39882687
N-(3-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-phenylacetamide
CID 43838702
N-[(3aR,6aR)-3-[3,5-bis(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
CID 27308080
N-[(3aR,6aS)-3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 39737545
N-[(3aR,6aS)-3-(2,6-dibromo-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
CID 40954597
N-[3-(2,6-diethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 43838966

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aS)-5,5-dioxo-3-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide?
The IUPAC name of N-[(3aR,6aS)-5,5-dioxo-3-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide (CID 92670087) is N-[(3aR,6aS)-5,5-dioxo-3-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide.
What is the SMILES notation for N-[(3aR,6aS)-5,5-dioxo-3-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide?
The canonical SMILES for N-[(3aR,6aS)-5,5-dioxo-3-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide is CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H](C)c1ccccc1.
What is the InChIKey of N-[(3aR,6aS)-5,5-dioxo-3-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide?
The InChIKey is HVYUWHCEOXWNOC-JGHBPBROSA-N. The full InChI is InChI=1S/C17H22N2O3S2/c1-3-7-16(20)18-17-19(12(2)13-8-5-4-6-9-13)14-10-24(21,22)11-15(14)23-17/h4-6,8-9,12,14-15H,3,7,10-11H2,1-2H3/b18-17-/t12-,14+,15+/m0/s1.
What are the key properties of N-[(3aR,6aS)-5,5-dioxo-3-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide?
N-[(3aR,6aS)-5,5-dioxo-3-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide has a molecular weight of 366.51 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aS)-5,5-dioxo-3-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide is sourced from PubChem (CID 92670087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).