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

C17H22N2O3S2 — CID 664826

IUPACN-[3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
SMILESCCCC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(CC)cc1
InChIInChI=1S/C17H22N2O3S2/c1-3-5-16(20)18-17-19(13-8-6-12(4-2)7-9-13)14-10-24(21,22)11-15(14)23-17/h6-9,14-15H,3-5,10-11H2,1-2H3/b18-17-
InChIKeyOSYCDDDZJMNXHL-ZCXUNETKSA-N
MW366.51 g/mol
LogP2.65
Rot. Bonds4

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

N-[3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide (PubChem CID 664826) has the molecular formula C17H22N2O3S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is N-[3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide.

Molecular Properties

Compound NameN-[3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
PubChem CID664826
Molecular FormulaC17H22N2O3S2
Molecular Weight366.51 g/mol
Exact Mass366.11
IUPAC NameN-[3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
SMILESCCCC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(CC)cc1
InChIInChI=1S/C17H22N2O3S2/c1-3-5-16(20)18-17-19(13-8-6-12(4-2)7-9-13)14-10-24(21,22)11-15(14)23-17/h6-9,14-15H,3-5,10-11H2,1-2H3/b18-17-
InChIKeyOSYCDDDZJMNXHL-ZCXUNETKSA-N
XLogP2.65
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide?
The IUPAC name of N-[3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide (CID 664826) is N-[3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide.
What is the SMILES notation for N-[3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide?
The canonical SMILES for N-[3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide is CCCC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(CC)cc1.
What is the InChIKey of N-[3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide?
The InChIKey is OSYCDDDZJMNXHL-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H22N2O3S2/c1-3-5-16(20)18-17-19(13-8-6-12(4-2)7-9-13)14-10-24(21,22)11-15(14)23-17/h6-9,14-15H,3-5,10-11H2,1-2H3/b18-17-.
What are the key properties of N-[3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide?
N-[3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide has a molecular weight of 366.51 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide is sourced from PubChem (CID 664826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).