(3aR,6aR)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine

C18H15ClF2N2O2S2 — CID 2144834

IUPAC(3aR,6aR)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
SMILESO=S1(=O)C[C@@H]2SC(N(Cc3c(F)cccc3Cl)c3ccccc3F)=N[C@@H]2C1
InChIInChI=1S/C18H15ClF2N2O2S2/c19-12-4-3-6-13(20)11(12)8-23(16-7-2-1-5-14(16)21)18-22-15-9-27(24,25)10-17(15)26-18/h1-7,15,17H,8-10H2/t15-,17+/m1/s1
InChIKeyDEVCPJJPBHURQL-WBVHZDCISA-N
MW428.91 g/mol
LogP3.89
Rot. Bonds3

About (3aR,6aR)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine

(3aR,6aR)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine (PubChem CID 2144834) has the molecular formula C18H15ClF2N2O2S2 and a molecular weight of 428.91 g/mol. Its IUPAC name is (3aR,6aR)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine.

Molecular Properties

Compound Name(3aR,6aR)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
PubChem CID2144834
Molecular FormulaC18H15ClF2N2O2S2
Molecular Weight428.91 g/mol
Exact Mass428.02
IUPAC Name(3aR,6aR)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
SMILESO=S1(=O)C[C@@H]2SC(N(Cc3c(F)cccc3Cl)c3ccccc3F)=N[C@@H]2C1
InChIInChI=1S/C18H15ClF2N2O2S2/c19-12-4-3-6-13(20)11(12)8-23(16-7-2-1-5-14(16)21)18-22-15-9-27(24,25)10-17(15)26-18/h1-7,15,17H,8-10H2/t15-,17+/m1/s1
InChIKeyDEVCPJJPBHURQL-WBVHZDCISA-N
XLogP3.89
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.91
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,6aR)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine with MolForge

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Related Compounds

N-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 23603716
(3aS,6aR)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 92701759
4-[(2-chlorophenyl)methyl-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-propan-2-ylbenzamide
CID 20875083
2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-fluoroanilino)-N-(4-fluorophenyl)acetamide
CID 92701743
2-(N-[(3aR,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-fluoroanilino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 92669299
(3aR,6aR)-N-[(2,5-dimethylphenyl)methyl]-N-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 2138491
(3aS,6aR)-N-[(2,5-dimethylphenyl)methyl]-N-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 6591977
3-[[N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3-(trifluoromethyl)anilino]methyl]-4-methoxybenzaldehyde
CID 6592505
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 60628558
2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethylanilino)-N-(4-fluorophenyl)acetamide
CID 2141016
2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-3-methylanilino)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 92669316
2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-methoxyanilino)-N-(2-methoxyphenyl)acetamide
CID 6591963

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
The IUPAC name of (3aR,6aR)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine (CID 2144834) is (3aR,6aR)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine.
What is the SMILES notation for (3aR,6aR)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
The canonical SMILES for (3aR,6aR)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine is O=S1(=O)C[C@@H]2SC(N(Cc3c(F)cccc3Cl)c3ccccc3F)=N[C@@H]2C1.
What is the InChIKey of (3aR,6aR)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
The InChIKey is DEVCPJJPBHURQL-WBVHZDCISA-N. The full InChI is InChI=1S/C18H15ClF2N2O2S2/c19-12-4-3-6-13(20)11(12)8-23(16-7-2-1-5-14(16)21)18-22-15-9-27(24,25)10-17(15)26-18/h1-7,15,17H,8-10H2/t15-,17+/m1/s1.
What are the key properties of (3aR,6aR)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
(3aR,6aR)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine has a molecular weight of 428.91 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine is sourced from PubChem (CID 2144834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).