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

C17H20N2O3S2 — CID 43838187

IUPACN-[3-(2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
SMILESCc1cccc(C)c1N1/C(=N/C(=O)C2CC2)SC2CS(=O)(=O)CC21
InChIInChI=1S/C17H20N2O3S2/c1-10-4-3-5-11(2)15(10)19-13-8-24(21,22)9-14(13)23-17(19)18-16(20)12-6-7-12/h3-5,12-14H,6-9H2,1-2H3/b18-17-
InChIKeyZXBUIWMTCGXPMT-ZCXUNETKSA-N
MW364.49 g/mol
LogP2.31
Rot. Bonds2

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

N-[3-(2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide (PubChem CID 43838187) has the molecular formula C17H20N2O3S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is N-[3-(2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-(2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
PubChem CID43838187
Molecular FormulaC17H20N2O3S2
Molecular Weight364.49 g/mol
Exact Mass364.09
IUPAC NameN-[3-(2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
SMILESCc1cccc(C)c1N1/C(=N/C(=O)C2CC2)SC2CS(=O)(=O)CC21
InChIInChI=1S/C17H20N2O3S2/c1-10-4-3-5-11(2)15(10)19-13-8-24(21,22)9-14(13)23-17(19)18-16(20)12-6-7-12/h3-5,12-14H,6-9H2,1-2H3/b18-17-
InChIKeyZXBUIWMTCGXPMT-ZCXUNETKSA-N
XLogP2.31
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3aR,6aS)-3-(2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 7657810
N-[(3aR,6aS)-3-(2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide
CID 39738685
N-[(3aS,6aS)-3-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
CID 39741677
N-[(3aS,6aR)-3-(2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
CID 39738774
N-[(3aR,6aS)-3-(2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
CID 39738776
N-[(3aR,6aR)-3-(2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide
CID 39738756
N-[(3aS,6aS)-3-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
CID 39738489
N-[3-(2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
CID 43838192
N-[3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
CID 43839048
N-[(3aS,6aS)-3-(3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
CID 7633707
N-[(3aR,6aR)-3-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
CID 7554451
N-[(3aS,6aS)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
CID 41091391

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide?
The IUPAC name of N-[3-(2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide (CID 43838187) is N-[3-(2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-(2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide?
The canonical SMILES for N-[3-(2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide is Cc1cccc(C)c1N1/C(=N/C(=O)C2CC2)SC2CS(=O)(=O)CC21.
What is the InChIKey of N-[3-(2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide?
The InChIKey is ZXBUIWMTCGXPMT-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H20N2O3S2/c1-10-4-3-5-11(2)15(10)19-13-8-24(21,22)9-14(13)23-17(19)18-16(20)12-6-7-12/h3-5,12-14H,6-9H2,1-2H3/b18-17-.
What are the key properties of N-[3-(2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide?
N-[3-(2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide has a molecular weight of 364.49 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide is sourced from PubChem (CID 43838187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).