1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one

C17H18N2O3S2 — CID 42958604

IUPAC1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
SMILESCCc1ccc(-c2csc(N3C(=O)CC4CS(=O)(=O)CC43)n2)cc1
InChIInChI=1S/C17H18N2O3S2/c1-2-11-3-5-12(6-4-11)14-8-23-17(18-14)19-15-10-24(21,22)9-13(15)7-16(19)20/h3-6,8,13,15H,2,7,9-10H2,1H3
InChIKeyTVEVMZGAHUEBOO-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.52
Rot. Bonds3

About 1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one

1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one (PubChem CID 42958604) has the molecular formula C17H18N2O3S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one.

Molecular Properties

Compound Name1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
PubChem CID42958604
Molecular FormulaC17H18N2O3S2
Molecular Weight362.48 g/mol
Exact Mass362.08
IUPAC Name1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
SMILESCCc1ccc(-c2csc(N3C(=O)CC4CS(=O)(=O)CC43)n2)cc1
InChIInChI=1S/C17H18N2O3S2/c1-2-11-3-5-12(6-4-11)14-8-23-17(18-14)19-15-10-24(21,22)9-13(15)7-16(19)20/h3-6,8,13,15H,2,7,9-10H2,1H3
InChIKeyTVEVMZGAHUEBOO-UHFFFAOYSA-N
XLogP2.52
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one with MolForge

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

Launch Full Analysis

Related Compounds

1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
CID 42958931
4-(4-ethylphenyl)-2-methyl-1,3-thiazole
CID 19240269
(1R,2R,6S,7S)-4-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11902615
(3aR,6aS)-3-(4-ethylphenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223366
3-[1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]triazol-4-yl]propanoic acid
CID 82369592
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide
CID 17421007
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,1-dioxo-1,4-thiazinane-3,5-dione
CID 76685244
4-ethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]benzamide
CID 16568166
1-(2-chloro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
CID 42958938
2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4H-imidazol-5-one
CID 1213294
(4S)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-ethyl-1,3-oxazolidin-2-one
CID 25028947
1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethanone
CID 63523872

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The IUPAC name of 1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one (CID 42958604) is 1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one.
What is the SMILES notation for 1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The canonical SMILES for 1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one is CCc1ccc(-c2csc(N3C(=O)CC4CS(=O)(=O)CC43)n2)cc1.
What is the InChIKey of 1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The InChIKey is TVEVMZGAHUEBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S2/c1-2-11-3-5-12(6-4-11)14-8-23-17(18-14)19-15-10-24(21,22)9-13(15)7-16(19)20/h3-6,8,13,15H,2,7,9-10H2,1H3.
What are the key properties of 1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one has a molecular weight of 362.48 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one is sourced from PubChem (CID 42958604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).