N-[(3aS,6aS)-5,5-dioxo-3-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide

C22H24N2O4S2 — CID 39737231

IUPACN-[(3aS,6aS)-5,5-dioxo-3-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
SMILESCC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H24N2O4S2/c1-15(2)12-21(25)23-22-24(19-13-30(26,27)14-20(19)29-22)16-8-10-18(11-9-16)28-17-6-4-3-5-7-17/h3-11,15,19-20H,12-14H2,1-2H3/b23-22-/t19-,20+/m0/s1
InChIKeyJRIUPLSQKUHYQP-JGNZBCPXSA-N
MW444.58 g/mol
LogP4.13
Rot. Bonds5

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

N-[(3aS,6aS)-5,5-dioxo-3-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide (PubChem CID 39737231) has the molecular formula C22H24N2O4S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[(3aS,6aS)-5,5-dioxo-3-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(3aS,6aS)-5,5-dioxo-3-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
PubChem CID39737231
Molecular FormulaC22H24N2O4S2
Molecular Weight444.58 g/mol
Exact Mass444.12
IUPAC NameN-[(3aS,6aS)-5,5-dioxo-3-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
SMILESCC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H24N2O4S2/c1-15(2)12-21(25)23-22-24(19-13-30(26,27)14-20(19)29-22)16-8-10-18(11-9-16)28-17-6-4-3-5-7-17/h3-11,15,19-20H,12-14H2,1-2H3/b23-22-/t19-,20+/m0/s1
InChIKeyJRIUPLSQKUHYQP-JGNZBCPXSA-N
XLogP4.13
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.13
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-(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-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
CID 7679166
N-[(3aS,6aS)-3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
CID 7679163
N-[(3aS,6aS)-5,5-dioxo-3-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methoxyacetamide
CID 41132343
N-[(3aS,6aS)-5,5-dioxo-3-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide
CID 39737271
N-[(3aR,6aS)-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
CID 28951924
N-[(3aS,6aS)-3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
CID 7658726
N-[(3aS,6aR)-3-(2,6-diethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
CID 39741451
N-[(3aR,6aR)-3-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
CID 39741697
N-[(3aS,6aR)-5,5-dioxo-3-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
CID 39737225
N-[(3aR,6aS)-3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
CID 39737807
N-[(3aR,6aR)-3-(2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
CID 39878620

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aS)-5,5-dioxo-3-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide?
The IUPAC name of N-[(3aS,6aS)-5,5-dioxo-3-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide (CID 39737231) is N-[(3aS,6aS)-5,5-dioxo-3-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide.
What is the SMILES notation for N-[(3aS,6aS)-5,5-dioxo-3-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide?
The canonical SMILES for N-[(3aS,6aS)-5,5-dioxo-3-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide is CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[(3aS,6aS)-5,5-dioxo-3-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide?
The InChIKey is JRIUPLSQKUHYQP-JGNZBCPXSA-N. The full InChI is InChI=1S/C22H24N2O4S2/c1-15(2)12-21(25)23-22-24(19-13-30(26,27)14-20(19)29-22)16-8-10-18(11-9-16)28-17-6-4-3-5-7-17/h3-11,15,19-20H,12-14H2,1-2H3/b23-22-/t19-,20+/m0/s1.
What are the key properties of N-[(3aS,6aS)-5,5-dioxo-3-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide?
N-[(3aS,6aS)-5,5-dioxo-3-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide has a molecular weight of 444.58 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aS)-5,5-dioxo-3-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide is sourced from PubChem (CID 39737231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).