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

C19H17F2N3O3S2 — CID 92701743

IUPAC2-(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
SMILESO=C(CN(C1=N[C@H]2CS(=O)(=O)C[C@@H]2S1)c1ccc(F)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C19H17F2N3O3S2/c20-12-1-5-14(6-2-12)22-18(25)9-24(15-7-3-13(21)4-8-15)19-23-16-10-29(26,27)11-17(16)28-19/h1-8,16-17H,9-11H2,(H,22,25)/t16-,17-/m0/s1
InChIKeySMYQJLGKIXVIQQ-IRXDYDNUSA-N
MW437.49 g/mol
LogP2.68
Rot. Bonds4

About 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

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 (PubChem CID 92701743) has the molecular formula C19H17F2N3O3S2 and a molecular weight of 437.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID92701743
Molecular FormulaC19H17F2N3O3S2
Molecular Weight437.49 g/mol
Exact Mass437.07
IUPAC Name2-(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
SMILESO=C(CN(C1=N[C@H]2CS(=O)(=O)C[C@@H]2S1)c1ccc(F)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C19H17F2N3O3S2/c20-12-1-5-14(6-2-12)22-18(25)9-24(15-7-3-13(21)4-8-15)19-23-16-10-29(26,27)11-17(16)28-19/h1-8,16-17H,9-11H2,(H,22,25)/t16-,17-/m0/s1
InChIKeySMYQJLGKIXVIQQ-IRXDYDNUSA-N
XLogP2.68
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CN(C1=N[C@H]2CS(=O)(=O)C[C@@H]2S1)c1ccc(F)cc1)Nc1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is SMYQJLGKIXVIQQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H17F2N3O3S2/c20-12-1-5-14(6-2-12)22-18(25)9-24(15-7-3-13(21)4-8-15)19-23-16-10-29(26,27)11-17(16)28-19/h1-8,16-17H,9-11H2,(H,22,25)/t16-,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 437.49 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 92701743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).