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

C16H18Br2N2O3S2 — CID 40954597

IUPACN-[(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
SMILESCCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Br)cc(C)cc1Br
InChIInChI=1S/C16H18Br2N2O3S2/c1-3-4-14(21)19-16-20(12-7-25(22,23)8-13(12)24-16)15-10(17)5-9(2)6-11(15)18/h5-6,12-13H,3-4,7-8H2,1-2H3/b19-16-/t12-,13-/m1/s1
InChIKeyJJGBYEMFTQKQDO-NDALVIQVSA-N
MW510.27 g/mol
LogP3.92
Rot. Bonds3

About 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

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 (PubChem CID 40954597) has the molecular formula C16H18Br2N2O3S2 and a molecular weight of 510.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID40954597
Molecular FormulaC16H18Br2N2O3S2
Molecular Weight510.27 g/mol
Exact Mass507.91
IUPAC NameN-[(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
SMILESCCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Br)cc(C)cc1Br
InChIInChI=1S/C16H18Br2N2O3S2/c1-3-4-14(21)19-16-20(12-7-25(22,23)8-13(12)24-16)15-10(17)5-9(2)6-11(15)18/h5-6,12-13H,3-4,7-8H2,1-2H3/b19-16-/t12-,13-/m1/s1
InChIKeyJJGBYEMFTQKQDO-NDALVIQVSA-N
XLogP3.92
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.27
LogP ≤ 53.92
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,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-[(3aS,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
CID 7640048
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
4-[[(3aR,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 40991077
4-[[(3aR,6aR)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 41044243
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-(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-(4-bromo-3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]hexanamide
CID 41271857
5-[[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 40941446
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]-2-chloroacetamide
CID 39879818

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Br)cc(C)cc1Br.
What is the InChIKey of 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?
The InChIKey is JJGBYEMFTQKQDO-NDALVIQVSA-N. The full InChI is InChI=1S/C16H18Br2N2O3S2/c1-3-4-14(21)19-16-20(12-7-25(22,23)8-13(12)24-16)15-10(17)5-9(2)6-11(15)18/h5-6,12-13H,3-4,7-8H2,1-2H3/b19-16-/t12-,13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 510.27 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 40954597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).