dipropyl (3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate

C15H24N2O5S — CID 90148313

IUPACdipropyl (3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
SMILESCCCOC(=O)[C@H]1NC(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCCC
InChIInChI=1S/C15H24N2O5S/c1-5-7-21-12(18)9-11-17(14(20)16-9)10(15(3,4)23-11)13(19)22-8-6-2/h9-11H,5-8H2,1-4H3,(H,16,20)/t9-,10-,11+/m0/s1
InChIKeyHOROARFPHFSYJN-GARJFASQSA-N
MW344.43 g/mol
LogP1.51
Rot. Bonds6

About dipropyl (3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate

dipropyl (3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate (PubChem CID 90148313) has the molecular formula C15H24N2O5S and a molecular weight of 344.43 g/mol. Its IUPAC name is dipropyl (3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate.

Molecular Properties

Compound Namedipropyl (3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
PubChem CID90148313
Molecular FormulaC15H24N2O5S
Molecular Weight344.43 g/mol
Exact Mass344.14
IUPAC Namedipropyl (3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
SMILESCCCOC(=O)[C@H]1NC(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCCC
InChIInChI=1S/C15H24N2O5S/c1-5-7-21-12(18)9-11-17(14(20)16-9)10(15(3,4)23-11)13(19)22-8-6-2/h9-11H,5-8H2,1-4H3,(H,16,20)/t9-,10-,11+/m0/s1
InChIKeyHOROARFPHFSYJN-GARJFASQSA-N
XLogP1.51
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dipropyl (3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate?
The IUPAC name of 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) is dipropyl (3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate.
What is the SMILES notation for dipropyl (3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate?
The canonical SMILES for dipropyl (3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate is CCCOC(=O)[C@H]1NC(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCCC.
What is the InChIKey of dipropyl (3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate?
The InChIKey is HOROARFPHFSYJN-GARJFASQSA-N. The full InChI is InChI=1S/C15H24N2O5S/c1-5-7-21-12(18)9-11-17(14(20)16-9)10(15(3,4)23-11)13(19)22-8-6-2/h9-11H,5-8H2,1-4H3,(H,16,20)/t9-,10-,11+/m0/s1.
What are the key properties of dipropyl (3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate?
dipropyl (3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate has a molecular weight of 344.43 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl (3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate is sourced from PubChem (CID 90148313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).