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

C14H20N2O3S — CID 67756231

IUPACbutan-2-yl 3-[2-(methylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
SMILESCCC(C)OC(=O)C1=C2SCC(=CC(=O)NC)N2CC1
InChIInChI=1S/C14H20N2O3S/c1-4-9(2)19-14(18)11-5-6-16-10(7-12(17)15-3)8-20-13(11)16/h7,9H,4-6,8H2,1-3H3,(H,15,17)
InChIKeyGMFZFODSIOXEGD-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.62
Rot. Bonds4

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

butan-2-yl 3-[2-(methylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate (PubChem CID 67756231) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is butan-2-yl 3-[2-(methylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 3-[2-(methylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
PubChem CID67756231
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Namebutan-2-yl 3-[2-(methylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
SMILESCCC(C)OC(=O)C1=C2SCC(=CC(=O)NC)N2CC1
InChIInChI=1S/C14H20N2O3S/c1-4-9(2)19-14(18)11-5-6-16-10(7-12(17)15-3)8-20-13(11)16/h7,9H,4-6,8H2,1-3H3,(H,15,17)
InChIKeyGMFZFODSIOXEGD-UHFFFAOYSA-N
XLogP1.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butan-2-yl 3-[2-(methylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-[2-(methylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The IUPAC name of butan-2-yl 3-[2-(methylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate (CID 67756231) is butan-2-yl 3-[2-(methylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate.
What is the SMILES notation for butan-2-yl 3-[2-(methylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The canonical SMILES for butan-2-yl 3-[2-(methylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate is CCC(C)OC(=O)C1=C2SCC(=CC(=O)NC)N2CC1.
What is the InChIKey of butan-2-yl 3-[2-(methylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The InChIKey is GMFZFODSIOXEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-4-9(2)19-14(18)11-5-6-16-10(7-12(17)15-3)8-20-13(11)16/h7,9H,4-6,8H2,1-3H3,(H,15,17).
What are the key properties of butan-2-yl 3-[2-(methylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
butan-2-yl 3-[2-(methylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate has a molecular weight of 296.39 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-[2-(methylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate is sourced from PubChem (CID 67756231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).