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

C9H10N2Na2O5S — CID 156602435

IUPACdisodium;(3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
SMILESCC1(C)S[C@@H]2[C@@H](C(=O)[O-])NC(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C9H12N2O5S.2Na/c1-9(2)4(7(14)15)11-5(17-9)3(6(12)13)10-8(11)16;;/h3-5H,1-2H3,(H,10,16)(H,12,13)(H,14,15);;/q;2*+1/p-2/t3-,4-,5+;;/m0../s1
InChIKeyMWYFDXUUGGPMOL-IHWMBOLSSA-L
MW304.24 g/mol
LogP-8.89
Rot. Bonds2

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

disodium;(3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate (PubChem CID 156602435) has the molecular formula C9H10N2Na2O5S and a molecular weight of 304.24 g/mol. Its IUPAC name is disodium;(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 Namedisodium;(3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
PubChem CID156602435
Molecular FormulaC9H10N2Na2O5S
Molecular Weight304.24 g/mol
Exact Mass304.01
IUPAC Namedisodium;(3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
SMILESCC1(C)S[C@@H]2[C@@H](C(=O)[O-])NC(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C9H12N2O5S.2Na/c1-9(2)4(7(14)15)11-5(17-9)3(6(12)13)10-8(11)16;;/h3-5H,1-2H3,(H,10,16)(H,12,13)(H,14,15);;/q;2*+1/p-2/t3-,4-,5+;;/m0../s1
InChIKeyMWYFDXUUGGPMOL-IHWMBOLSSA-L
XLogP-8.89
TPSA112.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.24
LogP ≤ 5-8.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
8-Hydroxypenillic acid
CID 6451507
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
dimethyl (3S,7R,7aR)-2,2,6-trimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
CID 156602451
disodium;(7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
CID 25011528
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 (7R,7aR)-2,2,6-trimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
CID 25011526
Dimethyl 2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate
CID 73757605
8-Hydroxypenicillin
CID 11010717

Frequently Asked Questions

What is the IUPAC name of disodium;(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 disodium;(3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate (CID 156602435) is disodium;(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 disodium;(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 disodium;(3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate is CC1(C)S[C@@H]2[C@@H](C(=O)[O-])NC(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(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 MWYFDXUUGGPMOL-IHWMBOLSSA-L. The full InChI is InChI=1S/C9H12N2O5S.2Na/c1-9(2)4(7(14)15)11-5(17-9)3(6(12)13)10-8(11)16;;/h3-5H,1-2H3,(H,10,16)(H,12,13)(H,14,15);;/q;2*+1/p-2/t3-,4-,5+;;/m0../s1.
What are the key properties of disodium;(3S,7R,7aR)-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylate?
disodium;(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 304.24 g/mol, XLogP of -8.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(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 156602435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).