N-[(3aS,6aS)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide

C17H22ClN3O3S2 — CID 39735980

IUPACN-[(3aS,6aS)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide
SMILESCCN(CC)c1ccc(N2/C(=N/C(=O)CCl)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
InChIInChI=1S/C17H22ClN3O3S2/c1-3-20(4-2)12-5-7-13(8-6-12)21-14-10-26(23,24)11-15(14)25-17(21)19-16(22)9-18/h5-8,14-15H,3-4,9-11H2,1-2H3/b19-17-/t14-,15+/m0/s1
InChIKeyGCXVNTWGAZXBGR-LTDXQCTPSA-N
MW415.97 g/mol
LogP2.37
Rot. Bonds5

About N-[(3aS,6aS)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide

N-[(3aS,6aS)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide (PubChem CID 39735980) has the molecular formula C17H22ClN3O3S2 and a molecular weight of 415.97 g/mol. Its IUPAC name is N-[(3aS,6aS)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide.

Molecular Properties

Compound NameN-[(3aS,6aS)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide
PubChem CID39735980
Molecular FormulaC17H22ClN3O3S2
Molecular Weight415.97 g/mol
Exact Mass415.08
IUPAC NameN-[(3aS,6aS)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide
SMILESCCN(CC)c1ccc(N2/C(=N/C(=O)CCl)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1
InChIInChI=1S/C17H22ClN3O3S2/c1-3-20(4-2)12-5-7-13(8-6-12)21-14-10-26(23,24)11-15(14)25-17(21)19-16(22)9-18/h5-8,14-15H,3-4,9-11H2,1-2H3/b19-17-/t14-,15+/m0/s1
InChIKeyGCXVNTWGAZXBGR-LTDXQCTPSA-N
XLogP2.37
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 4908612
N-[(3aR,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
CID 27308123
N-[(3aR,6aS)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 7967566
N-[(3aS,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-methylbutanamide
CID 7656493
2-cyano-N-[3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
CID 4906799
N-[(3aS,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide
CID 39735820
(2R)-N-[(3aS,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide
CID 39735927
N-[(3aR,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
CID 39735881
N-[(3aS,6aR)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
CID 39735908
N-[(3aR,6aS)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
CID 39735919
N-[(3aR,6aS)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
CID 39735869
N-[(3aS,6aS)-3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 7596743

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aS)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide?
The IUPAC name of N-[(3aS,6aS)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide (CID 39735980) is N-[(3aS,6aS)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide.
What is the SMILES notation for N-[(3aS,6aS)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide?
The canonical SMILES for N-[(3aS,6aS)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide is CCN(CC)c1ccc(N2/C(=N/C(=O)CCl)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1.
What is the InChIKey of N-[(3aS,6aS)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide?
The InChIKey is GCXVNTWGAZXBGR-LTDXQCTPSA-N. The full InChI is InChI=1S/C17H22ClN3O3S2/c1-3-20(4-2)12-5-7-13(8-6-12)21-14-10-26(23,24)11-15(14)25-17(21)19-16(22)9-18/h5-8,14-15H,3-4,9-11H2,1-2H3/b19-17-/t14-,15+/m0/s1.
What are the key properties of N-[(3aS,6aS)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide?
N-[(3aS,6aS)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide has a molecular weight of 415.97 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aS)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-chloroacetamide is sourced from PubChem (CID 39735980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).