propan-2-yl 3-[2-oxo-2-(pyridin-2-ylmethylamino)ethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate

C18H21N3O3S — CID 139819459

IUPACpropan-2-yl 3-[2-oxo-2-(pyridin-2-ylmethylamino)ethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
SMILESCC(C)OC(=O)C1=C2SCC(=CC(=O)NCc3ccccn3)N2CC1
InChIInChI=1S/C18H21N3O3S/c1-12(2)24-18(23)15-6-8-21-14(11-25-17(15)21)9-16(22)20-10-13-5-3-4-7-19-13/h3-5,7,9,12H,6,8,10-11H2,1-2H3,(H,20,22)
InChIKeyFLROOUUIBXPKCX-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.20
Rot. Bonds5

About propan-2-yl 3-[2-oxo-2-(pyridin-2-ylmethylamino)ethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate

propan-2-yl 3-[2-oxo-2-(pyridin-2-ylmethylamino)ethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate (PubChem CID 139819459) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is propan-2-yl 3-[2-oxo-2-(pyridin-2-ylmethylamino)ethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[2-oxo-2-(pyridin-2-ylmethylamino)ethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
PubChem CID139819459
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Namepropan-2-yl 3-[2-oxo-2-(pyridin-2-ylmethylamino)ethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
SMILESCC(C)OC(=O)C1=C2SCC(=CC(=O)NCc3ccccn3)N2CC1
InChIInChI=1S/C18H21N3O3S/c1-12(2)24-18(23)15-6-8-21-14(11-25-17(15)21)9-16(22)20-10-13-5-3-4-7-19-13/h3-5,7,9,12H,6,8,10-11H2,1-2H3,(H,20,22)
InChIKeyFLROOUUIBXPKCX-UHFFFAOYSA-N
XLogP2.20
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 108517044

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2-oxo-2-(pyridin-2-ylmethylamino)ethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The IUPAC name of propan-2-yl 3-[2-oxo-2-(pyridin-2-ylmethylamino)ethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate (CID 139819459) is propan-2-yl 3-[2-oxo-2-(pyridin-2-ylmethylamino)ethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate.
What is the SMILES notation for propan-2-yl 3-[2-oxo-2-(pyridin-2-ylmethylamino)ethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The canonical SMILES for propan-2-yl 3-[2-oxo-2-(pyridin-2-ylmethylamino)ethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate is CC(C)OC(=O)C1=C2SCC(=CC(=O)NCc3ccccn3)N2CC1.
What is the InChIKey of propan-2-yl 3-[2-oxo-2-(pyridin-2-ylmethylamino)ethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The InChIKey is FLROOUUIBXPKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-12(2)24-18(23)15-6-8-21-14(11-25-17(15)21)9-16(22)20-10-13-5-3-4-7-19-13/h3-5,7,9,12H,6,8,10-11H2,1-2H3,(H,20,22).
What are the key properties of propan-2-yl 3-[2-oxo-2-(pyridin-2-ylmethylamino)ethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
propan-2-yl 3-[2-oxo-2-(pyridin-2-ylmethylamino)ethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate has a molecular weight of 359.45 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[2-oxo-2-(pyridin-2-ylmethylamino)ethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate is sourced from PubChem (CID 139819459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).