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

C18H25N3O3S2 — CID 4908612

IUPACN-[3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
SMILESCCC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(N(CC)CC)cc1
InChIInChI=1S/C18H25N3O3S2/c1-4-17(22)19-18-21(15-11-26(23,24)12-16(15)25-18)14-9-7-13(8-10-14)20(5-2)6-3/h7-10,15-16H,4-6,11-12H2,1-3H3/b19-18-
InChIKeySYSXBCANWANNKZ-HNENSFHCSA-N
MW395.55 g/mol
LogP2.54
Rot. Bonds5

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

N-[3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide (PubChem CID 4908612) has the molecular formula C18H25N3O3S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is N-[3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide.

Molecular Properties

Compound NameN-[3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
PubChem CID4908612
Molecular FormulaC18H25N3O3S2
Molecular Weight395.55 g/mol
Exact Mass395.13
IUPAC NameN-[3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
SMILESCCC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(N(CC)CC)cc1
InChIInChI=1S/C18H25N3O3S2/c1-4-17(22)19-18-21(15-11-26(23,24)12-16(15)25-18)14-9-7-13(8-10-14)20(5-2)6-3/h7-10,15-16H,4-6,11-12H2,1-3H3/b19-18-
InChIKeySYSXBCANWANNKZ-HNENSFHCSA-N
XLogP2.54
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 52.54
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': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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
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]-2-phenylacetamide
CID 39735820
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
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
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-[(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-[(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
(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-[(3aR,6aS)-3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3-methylphenyl)acetamide
CID 39735935

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide?
The IUPAC name of N-[3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide (CID 4908612) is N-[3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide.
What is the SMILES notation for N-[3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide?
The canonical SMILES for N-[3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide is CCC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(N(CC)CC)cc1.
What is the InChIKey of N-[3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide?
The InChIKey is SYSXBCANWANNKZ-HNENSFHCSA-N. The full InChI is InChI=1S/C18H25N3O3S2/c1-4-17(22)19-18-21(15-11-26(23,24)12-16(15)25-18)14-9-7-13(8-10-14)20(5-2)6-3/h7-10,15-16H,4-6,11-12H2,1-3H3/b19-18-.
What are the key properties of N-[3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide?
N-[3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide has a molecular weight of 395.55 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide is sourced from PubChem (CID 4908612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).