(2,6-dichlorophenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C15H15Cl2NO3S — CID 7823043

IUPAC(2,6-dichlorophenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESC[C@]12CCC(=O)N1[C@H](C(=O)OCc1c(Cl)cccc1Cl)CS2
InChIInChI=1S/C15H15Cl2NO3S/c1-15-6-5-13(19)18(15)12(8-22-15)14(20)21-7-9-10(16)3-2-4-11(9)17/h2-4,12H,5-8H2,1H3/t12-,15-/m0/s1
InChIKeyTUEUDKMLLGITBF-WFASDCNBSA-N
MW360.26 g/mol
LogP3.49
Rot. Bonds3

About (2,6-dichlorophenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

(2,6-dichlorophenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 7823043) has the molecular formula C15H15Cl2NO3S and a molecular weight of 360.26 g/mol. Its IUPAC name is (2,6-dichlorophenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name(2,6-dichlorophenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID7823043
Molecular FormulaC15H15Cl2NO3S
Molecular Weight360.26 g/mol
Exact Mass359.01
IUPAC Name(2,6-dichlorophenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESC[C@]12CCC(=O)N1[C@H](C(=O)OCc1c(Cl)cccc1Cl)CS2
InChIInChI=1S/C15H15Cl2NO3S/c1-15-6-5-13(19)18(15)12(8-22-15)14(20)21-7-9-10(16)3-2-4-11(9)17/h2-4,12H,5-8H2,1H3/t12-,15-/m0/s1
InChIKeyTUEUDKMLLGITBF-WFASDCNBSA-N
XLogP3.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of (2,6-dichlorophenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 7823043) is (2,6-dichlorophenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for (2,6-dichlorophenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for (2,6-dichlorophenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is C[C@]12CCC(=O)N1[C@H](C(=O)OCc1c(Cl)cccc1Cl)CS2.
What is the InChIKey of (2,6-dichlorophenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is TUEUDKMLLGITBF-WFASDCNBSA-N. The full InChI is InChI=1S/C15H15Cl2NO3S/c1-15-6-5-13(19)18(15)12(8-22-15)14(20)21-7-9-10(16)3-2-4-11(9)17/h2-4,12H,5-8H2,1H3/t12-,15-/m0/s1.
What are the key properties of (2,6-dichlorophenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
(2,6-dichlorophenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 360.26 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 7823043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).