(5-phenyl-1,3-oxazol-2-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C18H18N2O4S — CID 7822941

IUPAC(5-phenyl-1,3-oxazol-2-yl)methyl (3R,7aR)-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)OCc1ncc(-c3ccccc3)o1)CS2
InChIInChI=1S/C18H18N2O4S/c1-18-8-7-16(21)20(18)13(11-25-18)17(22)23-10-15-19-9-14(24-15)12-5-3-2-4-6-12/h2-6,9,13H,7-8,10-11H2,1H3/t13-,18+/m0/s1
InChIKeyBQJRQORSNKXCQT-SCLBCKFNSA-N
MW358.42 g/mol
LogP2.84
Rot. Bonds4

About (5-phenyl-1,3-oxazol-2-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

(5-phenyl-1,3-oxazol-2-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 7822941) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is (5-phenyl-1,3-oxazol-2-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name(5-phenyl-1,3-oxazol-2-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID7822941
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name(5-phenyl-1,3-oxazol-2-yl)methyl (3R,7aR)-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)OCc1ncc(-c3ccccc3)o1)CS2
InChIInChI=1S/C18H18N2O4S/c1-18-8-7-16(21)20(18)13(11-25-18)17(22)23-10-15-19-9-14(24-15)12-5-3-2-4-6-12/h2-6,9,13H,7-8,10-11H2,1H3/t13-,18+/m0/s1
InChIKeyBQJRQORSNKXCQT-SCLBCKFNSA-N
XLogP2.84
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822536
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 4856942
(2-benzamido-2-oxoethyl) (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822801
(2-amino-2-oxoethyl) (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823013
2-(pyrimidin-2-ylamino)ethyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 95303661
(7,8-dimethyl-2-oxochromen-4-yl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 2578490
(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822573
(5-phenyl-1,3-oxazol-2-yl)methyl (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7545530
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8581114
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 30196229
(5-phenyl-1,3-oxazol-2-yl)methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454592
(5-phenyl-1,3-oxazol-2-yl)methyl adamantane-2-carboxylate
CID 8519620

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3-oxazol-2-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of (5-phenyl-1,3-oxazol-2-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 7822941) is (5-phenyl-1,3-oxazol-2-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for (5-phenyl-1,3-oxazol-2-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for (5-phenyl-1,3-oxazol-2-yl)methyl (3R,7aR)-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)OCc1ncc(-c3ccccc3)o1)CS2.
What is the InChIKey of (5-phenyl-1,3-oxazol-2-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is BQJRQORSNKXCQT-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-18-8-7-16(21)20(18)13(11-25-18)17(22)23-10-15-19-9-14(24-15)12-5-3-2-4-6-12/h2-6,9,13H,7-8,10-11H2,1H3/t13-,18+/m0/s1.
What are the key properties of (5-phenyl-1,3-oxazol-2-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
(5-phenyl-1,3-oxazol-2-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 358.42 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3-oxazol-2-yl)methyl (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 7822941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).