propan-2-yl 3-[2-(2-hydroxyethylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate

C14H20N2O4S — CID 139819442

IUPACpropan-2-yl 3-[2-(2-hydroxyethylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
SMILESCC(C)OC(=O)C1=C2SCC(=CC(=O)NCCO)N2CC1
InChIInChI=1S/C14H20N2O4S/c1-9(2)20-14(19)11-3-5-16-10(8-21-13(11)16)7-12(18)15-4-6-17/h7,9,17H,3-6,8H2,1-2H3,(H,15,18)
InChIKeyKRLCQGDKPWSBHT-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.59
Rot. Bonds5

About propan-2-yl 3-[2-(2-hydroxyethylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate

propan-2-yl 3-[2-(2-hydroxyethylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate (PubChem CID 139819442) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is propan-2-yl 3-[2-(2-hydroxyethylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[2-(2-hydroxyethylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
PubChem CID139819442
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namepropan-2-yl 3-[2-(2-hydroxyethylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
SMILESCC(C)OC(=O)C1=C2SCC(=CC(=O)NCCO)N2CC1
InChIInChI=1S/C14H20N2O4S/c1-9(2)20-14(19)11-3-5-16-10(8-21-13(11)16)7-12(18)15-4-6-17/h7,9,17H,3-6,8H2,1-2H3,(H,15,18)
InChIKeyKRLCQGDKPWSBHT-UHFFFAOYSA-N
XLogP0.59
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2-(2-hydroxyethylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The IUPAC name of propan-2-yl 3-[2-(2-hydroxyethylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate (CID 139819442) is propan-2-yl 3-[2-(2-hydroxyethylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate.
What is the SMILES notation for propan-2-yl 3-[2-(2-hydroxyethylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The canonical SMILES for propan-2-yl 3-[2-(2-hydroxyethylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate is CC(C)OC(=O)C1=C2SCC(=CC(=O)NCCO)N2CC1.
What is the InChIKey of propan-2-yl 3-[2-(2-hydroxyethylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The InChIKey is KRLCQGDKPWSBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-9(2)20-14(19)11-3-5-16-10(8-21-13(11)16)7-12(18)15-4-6-17/h7,9,17H,3-6,8H2,1-2H3,(H,15,18).
What are the key properties of propan-2-yl 3-[2-(2-hydroxyethylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
propan-2-yl 3-[2-(2-hydroxyethylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate has a molecular weight of 312.39 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[2-(2-hydroxyethylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate is sourced from PubChem (CID 139819442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).