N-[(3aR,6aR)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide

C18H17ClN2O3S3 — CID 41102162

IUPACN-[(3aR,6aR)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2O3S3/c19-13-5-3-12(4-6-13)9-21-15-10-27(23,24)11-16(15)26-18(21)20-17(22)8-14-2-1-7-25-14/h1-7,15-16H,8-11H2/b20-18-/t15-,16+/m1/s1
InChIKeyYWWNLTPTZDTSEL-HYLQGWQCSA-N
MW441.00 g/mol
LogP3.24
Rot. Bonds4

About N-[(3aR,6aR)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide

N-[(3aR,6aR)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide (PubChem CID 41102162) has the molecular formula C18H17ClN2O3S3 and a molecular weight of 441.00 g/mol. Its IUPAC name is N-[(3aR,6aR)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[(3aR,6aR)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide
PubChem CID41102162
Molecular FormulaC18H17ClN2O3S3
Molecular Weight441.00 g/mol
Exact Mass440.01
IUPAC NameN-[(3aR,6aR)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2O3S3/c19-13-5-3-12(4-6-13)9-21-15-10-27(23,24)11-16(15)26-18(21)20-17(22)8-14-2-1-7-25-14/h1-7,15-16H,8-11H2/b20-18-/t15-,16+/m1/s1
InChIKeyYWWNLTPTZDTSEL-HYLQGWQCSA-N
XLogP3.24
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.00
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3aS,6aS)-3-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide
CID 41075257
N-[(3aR,6aR)-3-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide
CID 41075251
2-(2-chlorophenyl)-N-[3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 43837801
N-[(3aS,6aS)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 7631962
N-[(3aR,6aR)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
CID 39736875
N-[(3aR,6aS)-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide
CID 40893841
N-[(3aS,6aR)-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide
CID 40893840
N-[3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-methoxyphenyl)acetamide
CID 43837808
N-[(3aS,6aS)-3-ethyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide
CID 39734192
N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-thiophen-2-ylacetamide
CID 4910077
N-[(3aS,6aR)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide
CID 7632001
N-[(3aR,6aR)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 39736827

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aR)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[(3aR,6aR)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide (CID 41102162) is N-[(3aR,6aR)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[(3aR,6aR)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[(3aR,6aR)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide is O=C(Cc1cccs1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1.
What is the InChIKey of N-[(3aR,6aR)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide?
The InChIKey is YWWNLTPTZDTSEL-HYLQGWQCSA-N. The full InChI is InChI=1S/C18H17ClN2O3S3/c19-13-5-3-12(4-6-13)9-21-15-10-27(23,24)11-16(15)26-18(21)20-17(22)8-14-2-1-7-25-14/h1-7,15-16H,8-11H2/b20-18-/t15-,16+/m1/s1.
What are the key properties of N-[(3aR,6aR)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide?
N-[(3aR,6aR)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide has a molecular weight of 441.00 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aR)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 41102162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).