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

C18H24N2O3S2 — CID 39738455

IUPACN-[(3aS,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
SMILESCCCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)cc(C)c1
InChIInChI=1S/C18H24N2O3S2/c1-4-5-6-17(21)19-18-20(14-8-12(2)7-13(3)9-14)15-10-25(22,23)11-16(15)24-18/h7-9,15-16H,4-6,10-11H2,1-3H3/b19-18-/t15-,16+/m0/s1
InChIKeyJVKYSKVISQMZCM-IEAPLQLESA-N
MW380.54 g/mol
LogP3.10
Rot. Bonds4

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

N-[(3aS,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide (PubChem CID 39738455) has the molecular formula C18H24N2O3S2 and a molecular weight of 380.54 g/mol. Its IUPAC name is N-[(3aS,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide.

Molecular Properties

Compound NameN-[(3aS,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
PubChem CID39738455
Molecular FormulaC18H24N2O3S2
Molecular Weight380.54 g/mol
Exact Mass380.12
IUPAC NameN-[(3aS,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
SMILESCCCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)cc(C)c1
InChIInChI=1S/C18H24N2O3S2/c1-4-5-6-17(21)19-18-20(14-8-12(2)7-13(3)9-14)15-10-25(22,23)11-16(15)24-18/h7-9,15-16H,4-6,10-11H2,1-3H3/b19-18-/t15-,16+/m0/s1
InChIKeyJVKYSKVISQMZCM-IEAPLQLESA-N
XLogP3.10
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.10
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-[(3aR,6aR)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 7712061
N-[(3aS,6aR)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 7712063
N-[3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 43837595
N-[(3aR,6aR)-3-(3-fluoro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 39879955
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]pentanamide
CID 39879766
N-[(3aS,6aS)-3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 39739779
N-[3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide
CID 43838119
N-[(3aR,6aR)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 39882885
N-[(3aS,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
CID 39738489
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-[(3aS,6aS)-3-(4-bromo-3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]hexanamide
CID 41271857
N-[(3aS,6aR)-3-(3-butoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 39739034

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide?
The IUPAC name of N-[(3aS,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide (CID 39738455) is N-[(3aS,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide.
What is the SMILES notation for N-[(3aS,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide?
The canonical SMILES for N-[(3aS,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide is CCCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)cc(C)c1.
What is the InChIKey of N-[(3aS,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide?
The InChIKey is JVKYSKVISQMZCM-IEAPLQLESA-N. The full InChI is InChI=1S/C18H24N2O3S2/c1-4-5-6-17(21)19-18-20(14-8-12(2)7-13(3)9-14)15-10-25(22,23)11-16(15)24-18/h7-9,15-16H,4-6,10-11H2,1-3H3/b19-18-/t15-,16+/m0/s1.
What are the key properties of N-[(3aS,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide?
N-[(3aS,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide has a molecular weight of 380.54 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide is sourced from PubChem (CID 39738455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).