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

C20H18FNO3S — CID 7979281

IUPAC(2-fluorophenyl)methyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESO=C(OCc1ccccc1F)[C@H]1CS[C@]2(c3ccccc3)CCC(=O)N12
InChIInChI=1S/C20H18FNO3S/c21-16-9-5-4-6-14(16)12-25-19(24)17-13-26-20(11-10-18(23)22(17)20)15-7-2-1-3-8-15/h1-9,17H,10-13H2/t17-,20+/m1/s1
InChIKeySXHUWZJYKSAYIE-XLIONFOSSA-N
MW371.43 g/mol
LogP3.46
Rot. Bonds4

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

(2-fluorophenyl)methyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 7979281) has the molecular formula C20H18FNO3S and a molecular weight of 371.43 g/mol. Its IUPAC name is (2-fluorophenyl)methyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID7979281
Molecular FormulaC20H18FNO3S
Molecular Weight371.43 g/mol
Exact Mass371.10
IUPAC Name(2-fluorophenyl)methyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESO=C(OCc1ccccc1F)[C@H]1CS[C@]2(c3ccccc3)CCC(=O)N12
InChIInChI=1S/C20H18FNO3S/c21-16-9-5-4-6-14(16)12-25-19(24)17-13-26-20(11-10-18(23)22(17)20)15-7-2-1-3-8-15/h1-9,17H,10-13H2/t17-,20+/m1/s1
InChIKeySXHUWZJYKSAYIE-XLIONFOSSA-N
XLogP3.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-oxopropyl (3R,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7979334
[2-(dimethylamino)-2-oxoethyl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7978944
1,3-benzothiazol-2-ylmethyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7978837
2-(4-chlorophenoxy)ethyl (3R,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7978886
(5-methoxycarbonylfuran-2-yl)methyl (3R,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7979137
[2-oxo-2-(propylamino)ethyl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7979065
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7978865
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7978828
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (3R,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7979561
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7978921
[2-(2-methoxyethylamino)-2-oxoethyl] (3R,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7979015
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8600604

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of (2-fluorophenyl)methyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 7979281) is (2-fluorophenyl)methyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for (2-fluorophenyl)methyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for (2-fluorophenyl)methyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is O=C(OCc1ccccc1F)[C@H]1CS[C@]2(c3ccccc3)CCC(=O)N12.
What is the InChIKey of (2-fluorophenyl)methyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is SXHUWZJYKSAYIE-XLIONFOSSA-N. The full InChI is InChI=1S/C20H18FNO3S/c21-16-9-5-4-6-14(16)12-25-19(24)17-13-26-20(11-10-18(23)22(17)20)15-7-2-1-3-8-15/h1-9,17H,10-13H2/t17-,20+/m1/s1.
What are the key properties of (2-fluorophenyl)methyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
(2-fluorophenyl)methyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl (3S,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 7979281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).