2-(2-chloro-6-fluorophenyl)-N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)acetamide

C19H16ClFN2O3S2 — CID 4871125

IUPAC2-(2-chloro-6-fluorophenyl)-N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)acetamide
SMILESO=C(Cc1c(F)cccc1Cl)/N=C1\SC2CS(=O)(=O)CC2N1c1ccccc1
InChIInChI=1S/C19H16ClFN2O3S2/c20-14-7-4-8-15(21)13(14)9-18(24)22-19-23(12-5-2-1-3-6-12)16-10-28(25,26)11-17(16)27-19/h1-8,16-17H,9-11H2/b22-19-
InChIKeyWWJYTXDCEZCXHI-QOCHGBHMSA-N
MW438.93 g/mol
LogP3.32
Rot. Bonds3

About 2-(2-chloro-6-fluorophenyl)-N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)acetamide

2-(2-chloro-6-fluorophenyl)-N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)acetamide (PubChem CID 4871125) has the molecular formula C19H16ClFN2O3S2 and a molecular weight of 438.93 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)acetamide
PubChem CID4871125
Molecular FormulaC19H16ClFN2O3S2
Molecular Weight438.93 g/mol
Exact Mass438.03
IUPAC Name2-(2-chloro-6-fluorophenyl)-N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)acetamide
SMILESO=C(Cc1c(F)cccc1Cl)/N=C1\SC2CS(=O)(=O)CC2N1c1ccccc1
InChIInChI=1S/C19H16ClFN2O3S2/c20-14-7-4-8-15(21)13(14)9-18(24)22-19-23(12-5-2-1-3-6-12)16-10-28(25,26)11-17(16)27-19/h1-8,16-17H,9-11H2/b22-19-
InChIKeyWWJYTXDCEZCXHI-QOCHGBHMSA-N
XLogP3.32
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-chloro-6-fluorophenyl)-N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)acetamide?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)acetamide (CID 4871125) is 2-(2-chloro-6-fluorophenyl)-N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)acetamide is O=C(Cc1c(F)cccc1Cl)/N=C1\SC2CS(=O)(=O)CC2N1c1ccccc1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)acetamide?
The InChIKey is WWJYTXDCEZCXHI-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H16ClFN2O3S2/c20-14-7-4-8-15(21)13(14)9-18(24)22-19-23(12-5-2-1-3-6-12)16-10-28(25,26)11-17(16)27-19/h1-8,16-17H,9-11H2/b22-19-.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)acetamide?
2-(2-chloro-6-fluorophenyl)-N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)acetamide has a molecular weight of 438.93 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)acetamide is sourced from PubChem (CID 4871125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).