2-(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-2-fluoroanilino)-N-(3-methylphenyl)acetamide

C20H20FN3O3S2 — CID 18559507

IUPAC2-(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-2-fluoroanilino)-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN(C2=NC3CS(=O)(=O)CC3S2)c2ccccc2F)c1
InChIInChI=1S/C20H20FN3O3S2/c1-13-5-4-6-14(9-13)22-19(25)10-24(17-8-3-2-7-15(17)21)20-23-16-11-29(26,27)12-18(16)28-20/h2-9,16,18H,10-12H2,1H3,(H,22,25)
InChIKeyHWZJNOFQWAOPPR-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.85
Rot. Bonds4

About 2-(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-2-fluoroanilino)-N-(3-methylphenyl)acetamide

2-(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-2-fluoroanilino)-N-(3-methylphenyl)acetamide (PubChem CID 18559507) has the molecular formula C20H20FN3O3S2 and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-2-fluoroanilino)-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-2-fluoroanilino)-N-(3-methylphenyl)acetamide
PubChem CID18559507
Molecular FormulaC20H20FN3O3S2
Molecular Weight433.53 g/mol
Exact Mass433.09
IUPAC Name2-(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-2-fluoroanilino)-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN(C2=NC3CS(=O)(=O)CC3S2)c2ccccc2F)c1
InChIInChI=1S/C20H20FN3O3S2/c1-13-5-4-6-14(9-13)22-19(25)10-24(17-8-3-2-7-15(17)21)20-23-16-11-29(26,27)12-18(16)28-20/h2-9,16,18H,10-12H2,1H3,(H,22,25)
InChIKeyHWZJNOFQWAOPPR-UHFFFAOYSA-N
XLogP2.85
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-2-fluoroanilino)-N-(3-methylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-2-fluoroanilino)-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-2-fluoroanilino)-N-(3-methylphenyl)acetamide (CID 18559507) is 2-(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-2-fluoroanilino)-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-2-fluoroanilino)-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-2-fluoroanilino)-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CN(C2=NC3CS(=O)(=O)CC3S2)c2ccccc2F)c1.
What is the InChIKey of 2-(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-2-fluoroanilino)-N-(3-methylphenyl)acetamide?
The InChIKey is HWZJNOFQWAOPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S2/c1-13-5-4-6-14(9-13)22-19(25)10-24(17-8-3-2-7-15(17)21)20-23-16-11-29(26,27)12-18(16)28-20/h2-9,16,18H,10-12H2,1H3,(H,22,25).
What are the key properties of 2-(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-2-fluoroanilino)-N-(3-methylphenyl)acetamide?
2-(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-2-fluoroanilino)-N-(3-methylphenyl)acetamide has a molecular weight of 433.53 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)-2-fluoroanilino)-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 18559507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).