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

C22H24N2O3S2 — CID 43838552

IUPACN-[3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
SMILESCc1ccc(C)c(N2/C(=N/C(=O)CCc3ccccc3)SC3CS(=O)(=O)CC32)c1
InChIInChI=1S/C22H24N2O3S2/c1-15-8-9-16(2)18(12-15)24-19-13-29(26,27)14-20(19)28-22(24)23-21(25)11-10-17-6-4-3-5-7-17/h3-9,12,19-20H,10-11,13-14H2,1-2H3/b23-22-
InChIKeyFUZIEIXDMPXEOZ-FCQUAONHSA-N
MW428.58 g/mol
LogP3.54
Rot. Bonds4

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

N-[3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide (PubChem CID 43838552) has the molecular formula C22H24N2O3S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-[3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
PubChem CID43838552
Molecular FormulaC22H24N2O3S2
Molecular Weight428.58 g/mol
Exact Mass428.12
IUPAC NameN-[3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
SMILESCc1ccc(C)c(N2/C(=N/C(=O)CCc3ccccc3)SC3CS(=O)(=O)CC32)c1
InChIInChI=1S/C22H24N2O3S2/c1-15-8-9-16(2)18(12-15)24-19-13-29(26,27)14-20(19)28-22(24)23-21(25)11-10-17-6-4-3-5-7-17/h3-9,12,19-20H,10-11,13-14H2,1-2H3/b23-22-
InChIKeyFUZIEIXDMPXEOZ-FCQUAONHSA-N
XLogP3.54
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.54
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

4-[[(3aS,6aR)-3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 7710228
N-[3-(2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
CID 43838192
N-[(3aR,6aS)-3-(3-fluoro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
CID 39879994
N-[(3aR,6aR)-3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
CID 39740402
N-[(3aR,6aS)-3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
CID 39740408
N-[(3aR,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
CID 39879794
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-[(3aS,6aR)-3-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
CID 7632741
N-[(3aS,6aS)-3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-cyanoacetamide
CID 39879751
N-[(3aS,6aR)-3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-methoxyphenyl)acetamide
CID 39740545
tert-butyl N-[3-[[3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate
CID 43838564
N-[(3aS,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
CID 39878876

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide?
The IUPAC name of N-[3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide (CID 43838552) is N-[3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide.
What is the SMILES notation for N-[3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide?
The canonical SMILES for N-[3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide is Cc1ccc(C)c(N2/C(=N/C(=O)CCc3ccccc3)SC3CS(=O)(=O)CC32)c1.
What is the InChIKey of N-[3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide?
The InChIKey is FUZIEIXDMPXEOZ-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2O3S2/c1-15-8-9-16(2)18(12-15)24-19-13-29(26,27)14-20(19)28-22(24)23-21(25)11-10-17-6-4-3-5-7-17/h3-9,12,19-20H,10-11,13-14H2,1-2H3/b23-22-.
What are the key properties of N-[3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide?
N-[3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide has a molecular weight of 428.58 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide is sourced from PubChem (CID 43838552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).