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

C18H22N4O3S2 — CID 4906799

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

2-cyano-N-[3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide (PubChem CID 4906799) has the molecular formula C18H22N4O3S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-cyano-N-[3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide.

Molecular Properties

• Compound Name: 2-cyano-N-[3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
• PubChem CID: 4906799
• Molecular Formula: C18H22N4O3S2
• Molecular Weight: 406.53 g/mol
• Exact Mass: 406.11
• IUPAC Name: 2-cyano-N-[3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
• SMILES: CCN(CC)c1ccc(N2/C(=N/C(=O)CC#N)SC3CS(=O)(=O)CC32)cc1
• InChI: InChI=1S/C18H22N4O3S2/c1-3-21(4-2)13-5-7-14(8-6-13)22-15-11-27(24,25)12-16(15)26-18(22)20-17(23)9-10-19/h5-8,15-16H,3-4,9,11-12H2,1-2H3/b20-18-
• InChIKey: RLYRUBBDTUORIQ-ZZEZOPTASA-N
• XLogP: 2.05
• TPSA: 93.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.53
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide?

The IUPAC name of 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) is 2-cyano-N-[3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide.

What is the SMILES notation for 2-cyano-N-[3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide?

The canonical SMILES for 2-cyano-N-[3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide is CCN(CC)c1ccc(N2/C(=N/C(=O)CC#N)SC3CS(=O)(=O)CC32)cc1.

What is the InChIKey of 2-cyano-N-[3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide?

The InChIKey is RLYRUBBDTUORIQ-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H22N4O3S2/c1-3-21(4-2)13-5-7-14(8-6-13)22-15-11-27(24,25)12-16(15)26-18(22)20-17(23)9-10-19/h5-8,15-16H,3-4,9,11-12H2,1-2H3/b20-18-.

What are the key properties of 2-cyano-N-[3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide?

2-cyano-N-[3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide has a molecular weight of 406.53 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-[3-[4-(diethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide is sourced from PubChem (CID 4906799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).