[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxylate

C17H16N4O4S2 — CID 47818632

IUPAC[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxylate
SMILESCN(C)c1nc2sc(C(=O)OCC(=O)NNC(=O)c3ccccc3)cc2s1
InChIInChI=1S/C17H16N4O4S2/c1-21(2)17-18-15-11(27-17)8-12(26-15)16(24)25-9-13(22)19-20-14(23)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyDADNTIDFZJHFAP-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.04
Rot. Bonds5

About [2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxylate

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxylate (PubChem CID 47818632) has the molecular formula C17H16N4O4S2 and a molecular weight of 404.47 g/mol. Its IUPAC name is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxylate
PubChem CID47818632
Molecular FormulaC17H16N4O4S2
Molecular Weight404.47 g/mol
Exact Mass404.06
IUPAC Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxylate
SMILESCN(C)c1nc2sc(C(=O)OCC(=O)NNC(=O)c3ccccc3)cc2s1
InChIInChI=1S/C17H16N4O4S2/c1-21(2)17-18-15-11(27-17)8-12(26-15)16(24)25-9-13(22)19-20-14(23)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyDADNTIDFZJHFAP-UHFFFAOYSA-N
XLogP2.04
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxylate?
The IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxylate (CID 47818632) is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxylate.
What is the SMILES notation for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxylate?
The canonical SMILES for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxylate is CN(C)c1nc2sc(C(=O)OCC(=O)NNC(=O)c3ccccc3)cc2s1.
What is the InChIKey of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxylate?
The InChIKey is DADNTIDFZJHFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S2/c1-21(2)17-18-15-11(27-17)8-12(26-15)16(24)25-9-13(22)19-20-14(23)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxylate?
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxylate has a molecular weight of 404.47 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxylate is sourced from PubChem (CID 47818632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).