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

C21H23N3O4S2 — CID 4974555

IUPACN-[3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
SMILESCN(C)c1ccc(N2/C(=N/C(=O)COc3ccccc3)SC3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C21H23N3O4S2/c1-23(2)15-8-10-16(11-9-15)24-18-13-30(26,27)14-19(18)29-21(24)22-20(25)12-28-17-6-4-3-5-7-17/h3-11,18-19H,12-14H2,1-2H3/b22-21-
InChIKeyDLSFOPHBFKHDCH-DQRAZIAOSA-N
MW445.57 g/mol
LogP2.43
Rot. Bonds5

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

N-[3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide (PubChem CID 4974555) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
PubChem CID4974555
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC NameN-[3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
SMILESCN(C)c1ccc(N2/C(=N/C(=O)COc3ccccc3)SC3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C21H23N3O4S2/c1-23(2)15-8-10-16(11-9-15)24-18-13-30(26,27)14-19(18)29-21(24)22-20(25)12-28-17-6-4-3-5-7-17/h3-11,18-19H,12-14H2,1-2H3/b22-21-
InChIKeyDLSFOPHBFKHDCH-DQRAZIAOSA-N
XLogP2.43
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide?
The IUPAC name of N-[3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide (CID 4974555) is N-[3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide.
What is the SMILES notation for N-[3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide?
The canonical SMILES for N-[3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide is CN(C)c1ccc(N2/C(=N/C(=O)COc3ccccc3)SC3CS(=O)(=O)CC32)cc1.
What is the InChIKey of N-[3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide?
The InChIKey is DLSFOPHBFKHDCH-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-23(2)15-8-10-16(11-9-15)24-18-13-30(26,27)14-19(18)29-21(24)22-20(25)12-28-17-6-4-3-5-7-17/h3-11,18-19H,12-14H2,1-2H3/b22-21-.
What are the key properties of N-[3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide?
N-[3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide has a molecular weight of 445.57 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide is sourced from PubChem (CID 4974555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).