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

C17H22N2O3S2 — CID 43838457

IUPAC2-methyl-N-[3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
SMILESCCC(C)C(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccccc1C
InChIInChI=1S/C17H22N2O3S2/c1-4-11(2)16(20)18-17-19(13-8-6-5-7-12(13)3)14-9-24(21,22)10-15(14)23-17/h5-8,11,14-15H,4,9-10H2,1-3H3/b18-17-
InChIKeyYAIUEQOOISCNKR-ZCXUNETKSA-N
MW366.51 g/mol
LogP2.64
Rot. Bonds3

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

2-methyl-N-[3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide (PubChem CID 43838457) has the molecular formula C17H22N2O3S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 2-methyl-N-[3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide.

Molecular Properties

Compound Name2-methyl-N-[3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
PubChem CID43838457
Molecular FormulaC17H22N2O3S2
Molecular Weight366.51 g/mol
Exact Mass366.11
IUPAC Name2-methyl-N-[3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
SMILESCCC(C)C(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccccc1C
InChIInChI=1S/C17H22N2O3S2/c1-4-11(2)16(20)18-17-19(13-8-6-5-7-12(13)3)14-9-24(21,22)10-15(14)23-17/h5-8,11,14-15H,4,9-10H2,1-3H3/b18-17-
InChIKeyYAIUEQOOISCNKR-ZCXUNETKSA-N
XLogP2.64
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.64
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 2-methyl-N-[3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide?
The IUPAC name of 2-methyl-N-[3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide (CID 43838457) is 2-methyl-N-[3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide.
What is the SMILES notation for 2-methyl-N-[3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide?
The canonical SMILES for 2-methyl-N-[3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide is CCC(C)C(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccccc1C.
What is the InChIKey of 2-methyl-N-[3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide?
The InChIKey is YAIUEQOOISCNKR-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H22N2O3S2/c1-4-11(2)16(20)18-17-19(13-8-6-5-7-12(13)3)14-9-24(21,22)10-15(14)23-17/h5-8,11,14-15H,4,9-10H2,1-3H3/b18-17-.
What are the key properties of 2-methyl-N-[3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide?
2-methyl-N-[3-(2-methylphenyl)-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 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-(2-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide is sourced from PubChem (CID 43838457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).