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

C20H20N2O4S2 — CID 4974595

IUPACN-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-phenoxypropanamide
SMILESCC(Oc1ccccc1)C(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccccc1
InChIInChI=1S/C20H20N2O4S2/c1-14(26-16-10-6-3-7-11-16)19(23)21-20-22(15-8-4-2-5-9-15)17-12-28(24,25)13-18(17)27-20/h2-11,14,17-18H,12-13H2,1H3/b21-20-
InChIKeyGOAQEOPMALZDEP-MRCUWXFGSA-N
MW416.52 g/mol
LogP2.76
Rot. Bonds4

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

N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-phenoxypropanamide (PubChem CID 4974595) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-phenoxypropanamide.

Molecular Properties

Compound NameN-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-phenoxypropanamide
PubChem CID4974595
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC NameN-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-phenoxypropanamide
SMILESCC(Oc1ccccc1)C(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccccc1
InChIInChI=1S/C20H20N2O4S2/c1-14(26-16-10-6-3-7-11-16)19(23)21-20-22(15-8-4-2-5-9-15)17-12-28(24,25)13-18(17)27-20/h2-11,14,17-18H,12-13H2,1H3/b21-20-
InChIKeyGOAQEOPMALZDEP-MRCUWXFGSA-N
XLogP2.76
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-phenoxypropanamide?
The IUPAC name of N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-phenoxypropanamide (CID 4974595) is N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-phenoxypropanamide.
What is the SMILES notation for N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-phenoxypropanamide?
The canonical SMILES for N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-phenoxypropanamide is CC(Oc1ccccc1)C(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccccc1.
What is the InChIKey of N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-phenoxypropanamide?
The InChIKey is GOAQEOPMALZDEP-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c1-14(26-16-10-6-3-7-11-16)19(23)21-20-22(15-8-4-2-5-9-15)17-12-28(24,25)13-18(17)27-20/h2-11,14,17-18H,12-13H2,1H3/b21-20-.
What are the key properties of N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-phenoxypropanamide?
N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-phenoxypropanamide has a molecular weight of 416.52 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-phenoxypropanamide is sourced from PubChem (CID 4974595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).