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

C15H22N2O3S — CID 139819482

IUPACpropan-2-yl 5-ethyl-3-[2-(methylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
SMILESCCC1CC(C(=O)OC(C)C)=C2SCC(=CC(=O)NC)N21
InChIInChI=1S/C15H22N2O3S/c1-5-10-6-12(15(19)20-9(2)3)14-17(10)11(8-21-14)7-13(18)16-4/h7,9-10H,5-6,8H2,1-4H3,(H,16,18)
InChIKeyKSAXGVQEUNCQMP-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.01
Rot. Bonds4

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

propan-2-yl 5-ethyl-3-[2-(methylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate (PubChem CID 139819482) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is propan-2-yl 5-ethyl-3-[2-(methylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-ethyl-3-[2-(methylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
PubChem CID139819482
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Namepropan-2-yl 5-ethyl-3-[2-(methylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
SMILESCCC1CC(C(=O)OC(C)C)=C2SCC(=CC(=O)NC)N21
InChIInChI=1S/C15H22N2O3S/c1-5-10-6-12(15(19)20-9(2)3)14-17(10)11(8-21-14)7-13(18)16-4/h7,9-10H,5-6,8H2,1-4H3,(H,16,18)
InChIKeyKSAXGVQEUNCQMP-UHFFFAOYSA-N
XLogP2.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yl 3-[2-(methylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 67756231
propan-2-yl 5-ethyl-3-[2-(methylamino)-2-oxoethylidene]pyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 139819394
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 3-[2-(2-hydroxyethylamino)-2-oxoethylidene]-6-methyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 139819423
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 (3Z)-3-[2-(ethylamino)-2-oxoethylidene]-6-methylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 22842912
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 6-methyl-3-[2-(2-methylpropylamino)-2-oxoethylidene]pyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 139819488
dipropan-2-yl 5-amino-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 751468
propan-2-yl 3-(2-ethoxy-2-oxoethylidene)-6-methylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 139819487
propan-2-yl 3-[2-(methylamino)-2-oxoethyl]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 10356423

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-ethyl-3-[2-(methylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The IUPAC name of propan-2-yl 5-ethyl-3-[2-(methylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate (CID 139819482) is propan-2-yl 5-ethyl-3-[2-(methylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate.
What is the SMILES notation for propan-2-yl 5-ethyl-3-[2-(methylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The canonical SMILES for propan-2-yl 5-ethyl-3-[2-(methylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate is CCC1CC(C(=O)OC(C)C)=C2SCC(=CC(=O)NC)N21.
What is the InChIKey of propan-2-yl 5-ethyl-3-[2-(methylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The InChIKey is KSAXGVQEUNCQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-5-10-6-12(15(19)20-9(2)3)14-17(10)11(8-21-14)7-13(18)16-4/h7,9-10H,5-6,8H2,1-4H3,(H,16,18).
What are the key properties of propan-2-yl 5-ethyl-3-[2-(methylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
propan-2-yl 5-ethyl-3-[2-(methylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate has a molecular weight of 310.42 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-ethyl-3-[2-(methylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate is sourced from PubChem (CID 139819482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).