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

C18H23BrN2O3S2 — CID 41271857

IUPACN-[(3aS,6aS)-3-(4-bromo-3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]hexanamide
SMILESCCCCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)c(C)c1
InChIInChI=1S/C18H23BrN2O3S2/c1-3-4-5-6-17(22)20-18-21(13-7-8-14(19)12(2)9-13)15-10-26(23,24)11-16(15)25-18/h7-9,15-16H,3-6,10-11H2,1-2H3/b20-18-/t15-,16+/m0/s1
InChIKeyAVTPZBWDDXFYFL-SKOAFDGASA-N
MW459.43 g/mol
LogP3.94
Rot. Bonds5

About 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

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 (PubChem CID 41271857) has the molecular formula C18H23BrN2O3S2 and a molecular weight of 459.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(3aS,6aS)-3-(4-bromo-3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]hexanamide
PubChem CID41271857
Molecular FormulaC18H23BrN2O3S2
Molecular Weight459.43 g/mol
Exact Mass458.03
IUPAC NameN-[(3aS,6aS)-3-(4-bromo-3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]hexanamide
SMILESCCCCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)c(C)c1
InChIInChI=1S/C18H23BrN2O3S2/c1-3-4-5-6-17(22)20-18-21(13-7-8-14(19)12(2)9-13)15-10-26(23,24)11-16(15)25-18/h7-9,15-16H,3-6,10-11H2,1-2H3/b20-18-/t15-,16+/m0/s1
InChIKeyAVTPZBWDDXFYFL-SKOAFDGASA-N
XLogP3.94
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 39738455
N-[3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 43837595
N-[(3aS,6aS)-3-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 7711938
N-[(3aR,6aS)-3-(3-fluoro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
CID 39879950
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-[(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-[(3aR,6aR)-3-(3-chloro-4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 39741014
N-[(3aR,6aS)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 39882603
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
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-[(3aS,6aS)-3-(4-bromo-3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]hexanamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)c(C)c1.
What is the InChIKey of 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?
The InChIKey is AVTPZBWDDXFYFL-SKOAFDGASA-N. The full InChI is InChI=1S/C18H23BrN2O3S2/c1-3-4-5-6-17(22)20-18-21(13-7-8-14(19)12(2)9-13)15-10-26(23,24)11-16(15)25-18/h7-9,15-16H,3-6,10-11H2,1-2H3/b20-18-/t15-,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 459.43 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 41271857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).