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

C15H22N2O4S — CID 139819423

IUPACpropan-2-yl 3-[2-(2-hydroxyethylamino)-2-oxoethylidene]-6-methyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
SMILESCC(C)OC(=O)C1=C2SCC(=CC(=O)NCCO)N2CC1C
InChIInChI=1S/C15H22N2O4S/c1-9(2)21-15(20)13-10(3)7-17-11(8-22-14(13)17)6-12(19)16-4-5-18/h6,9-10,18H,4-5,7-8H2,1-3H3,(H,16,19)
InChIKeyJFEKBUIHDIGRKY-UHFFFAOYSA-N
MW326.42 g/mol
LogP0.84
Rot. Bonds5

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

propan-2-yl 3-[2-(2-hydroxyethylamino)-2-oxoethylidene]-6-methyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate (PubChem CID 139819423) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is propan-2-yl 3-[2-(2-hydroxyethylamino)-2-oxoethylidene]-6-methyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[2-(2-hydroxyethylamino)-2-oxoethylidene]-6-methyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
PubChem CID139819423
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Namepropan-2-yl 3-[2-(2-hydroxyethylamino)-2-oxoethylidene]-6-methyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
SMILESCC(C)OC(=O)C1=C2SCC(=CC(=O)NCCO)N2CC1C
InChIInChI=1S/C15H22N2O4S/c1-9(2)21-15(20)13-10(3)7-17-11(8-22-14(13)17)6-12(19)16-4-5-18/h6,9-10,18H,4-5,7-8H2,1-3H3,(H,16,19)
InChIKeyJFEKBUIHDIGRKY-UHFFFAOYSA-N
XLogP0.84
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.84
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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Related Compounds

propan-2-yl 3-[2-(dimethylamino)-2-oxoethylidene]-6-methyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 57271419
2-(6-methyl-7-propan-2-yloxycarbonyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazol-3-ylidene)acetic acid
CID 67755548
propan-2-yl 3-[2-(2-hydroxyethylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 139819442
propan-2-yl 5-ethyl-3-[2-(methylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 139819482
propan-2-yl 6-methyl-3-[2-(methylamino)-2-oxoethyl]-2-phenyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 139819589
propan-2-yl (3Z)-3-[2-(ethylamino)-2-oxoethylidene]-6-methylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 22842912
propan-2-yl 6-methyl-3-[2-(2-methylpropylamino)-2-oxoethylidene]pyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 139819488
butan-2-yl 3-[2-(methylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 67756231
propan-2-yl 3-[2-(cyclohexylamino)-2-oxoethyl]-6-methyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 139819570
propan-2-yl 3-(1-amino-1-oxopropan-2-yl)-6-methyl-2,3,5,6-tetrahydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 57286200
propan-2-yl 3-(2-oxo-2-thiomorpholin-4-ylethylidene)-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 67755314
propan-2-yl 5-ethyl-3-[2-(methylamino)-2-oxoethylidene]pyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 139819394

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2-(2-hydroxyethylamino)-2-oxoethylidene]-6-methyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The IUPAC name of propan-2-yl 3-[2-(2-hydroxyethylamino)-2-oxoethylidene]-6-methyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate (CID 139819423) is propan-2-yl 3-[2-(2-hydroxyethylamino)-2-oxoethylidene]-6-methyl-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]-6-methyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The canonical SMILES for propan-2-yl 3-[2-(2-hydroxyethylamino)-2-oxoethylidene]-6-methyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate is CC(C)OC(=O)C1=C2SCC(=CC(=O)NCCO)N2CC1C.
What is the InChIKey of propan-2-yl 3-[2-(2-hydroxyethylamino)-2-oxoethylidene]-6-methyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The InChIKey is JFEKBUIHDIGRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-9(2)21-15(20)13-10(3)7-17-11(8-22-14(13)17)6-12(19)16-4-5-18/h6,9-10,18H,4-5,7-8H2,1-3H3,(H,16,19).
What are the key properties of propan-2-yl 3-[2-(2-hydroxyethylamino)-2-oxoethylidene]-6-methyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
propan-2-yl 3-[2-(2-hydroxyethylamino)-2-oxoethylidene]-6-methyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate has a molecular weight of 326.42 g/mol, XLogP of 0.84, 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]-6-methyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate is sourced from PubChem (CID 139819423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).