ethyl (3S)-5-oxo-3,6,7,7a-tetrahydro-2H-imidazo[5,1-b][1,3]thiazole-3-carboxylate

C8H12N2O3S — CID 131197975

IUPACethyl (3S)-5-oxo-3,6,7,7a-tetrahydro-2H-imidazo[5,1-b][1,3]thiazole-3-carboxylate
SMILESCCOC(=O)[C@H]1CSC2CNC(=O)N21
InChIInChI=1S/C8H12N2O3S/c1-2-13-7(11)5-4-14-6-3-9-8(12)10(5)6/h5-6H,2-4H2,1H3,(H,9,12)/t5-,6?/m1/s1
InChIKeyYGNIIFWJMFQOIC-LWOQYNTDSA-N
MW216.26 g/mol
LogP0.02
Rot. Bonds2

About ethyl (3S)-5-oxo-3,6,7,7a-tetrahydro-2H-imidazo[5,1-b][1,3]thiazole-3-carboxylate

ethyl (3S)-5-oxo-3,6,7,7a-tetrahydro-2H-imidazo[5,1-b][1,3]thiazole-3-carboxylate (PubChem CID 131197975) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is ethyl (3S)-5-oxo-3,6,7,7a-tetrahydro-2H-imidazo[5,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-5-oxo-3,6,7,7a-tetrahydro-2H-imidazo[5,1-b][1,3]thiazole-3-carboxylate
PubChem CID131197975
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Nameethyl (3S)-5-oxo-3,6,7,7a-tetrahydro-2H-imidazo[5,1-b][1,3]thiazole-3-carboxylate
SMILESCCOC(=O)[C@H]1CSC2CNC(=O)N21
InChIInChI=1S/C8H12N2O3S/c1-2-13-7(11)5-4-14-6-3-9-8(12)10(5)6/h5-6H,2-4H2,1H3,(H,9,12)/t5-,6?/m1/s1
InChIKeyYGNIIFWJMFQOIC-LWOQYNTDSA-N
XLogP0.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3S)-5-oxo-3,6,7,7a-tetrahydro-2H-imidazo[5,1-b][1,3]thiazole-3-carboxylate with MolForge

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Related Compounds

dipropyl (7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
CID 24747497
dimethyl (7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
CID 24747406
dipropyl (3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
CID 90148313
(3S,7R,7aR)-dimethyl 2,2-dimethyl-5-oxohexahydroimidazo[5,1-b]thiazole-3,7-dicarboxylate
CID 90148314
Dipropyl 2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
CID 73757616
dimethyl (3R,7S,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
CID 90661720
Dimethyl 2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
CID 73757605
5-oxo-3,6,7,7a-tetrahydro-2H-imidazo[5,1-b][1,3]thiazole-3-carboxylic acid
CID 20614639
(3S,7R,7aR)-bis(2-(diethylamino)ethyl) 2,2-dimethyl-5-oxohexahydroimidazo[5,1-b]thiazole-3,7-dicarboxylate
CID 90148162
Bis[2-(diethylamino)ethyl] 2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
CID 123140740
Ethyl 2-amino-3-[2-(2-oxoimidazolidin-1-yl)ethylsulfanyl]propanoate
CID 64140039
(7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid
CID 164532443

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-5-oxo-3,6,7,7a-tetrahydro-2H-imidazo[5,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of ethyl (3S)-5-oxo-3,6,7,7a-tetrahydro-2H-imidazo[5,1-b][1,3]thiazole-3-carboxylate (CID 131197975) is ethyl (3S)-5-oxo-3,6,7,7a-tetrahydro-2H-imidazo[5,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for ethyl (3S)-5-oxo-3,6,7,7a-tetrahydro-2H-imidazo[5,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for ethyl (3S)-5-oxo-3,6,7,7a-tetrahydro-2H-imidazo[5,1-b][1,3]thiazole-3-carboxylate is CCOC(=O)[C@H]1CSC2CNC(=O)N21.
What is the InChIKey of ethyl (3S)-5-oxo-3,6,7,7a-tetrahydro-2H-imidazo[5,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is YGNIIFWJMFQOIC-LWOQYNTDSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-2-13-7(11)5-4-14-6-3-9-8(12)10(5)6/h5-6H,2-4H2,1H3,(H,9,12)/t5-,6?/m1/s1.
What are the key properties of ethyl (3S)-5-oxo-3,6,7,7a-tetrahydro-2H-imidazo[5,1-b][1,3]thiazole-3-carboxylate?
ethyl (3S)-5-oxo-3,6,7,7a-tetrahydro-2H-imidazo[5,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 216.26 g/mol, XLogP of 0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-5-oxo-3,6,7,7a-tetrahydro-2H-imidazo[5,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 131197975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).