[(1S,2R)-2-methylcyclopropyl]methyl 2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carboxylate

C13H17NO3S — CID 97099428

IUPAC[(1S,2R)-2-methylcyclopropyl]methyl 2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carboxylate
SMILESC[C@@H]1C[C@@H]1COC(=O)c1cnc([C@@H]2CCCO2)s1
InChIInChI=1S/C13H17NO3S/c1-8-5-9(8)7-17-13(15)11-6-14-12(18-11)10-3-2-4-16-10/h6,8-10H,2-5,7H2,1H3/t8-,9-,10+/m1/s1
InChIKeyRDTKEIZFAXNZOG-BBBLOLIVSA-N
MW267.35 g/mol
LogP2.81
Rot. Bonds4

About [(1S,2R)-2-methylcyclopropyl]methyl 2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carboxylate

[(1S,2R)-2-methylcyclopropyl]methyl 2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carboxylate (PubChem CID 97099428) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is [(1S,2R)-2-methylcyclopropyl]methyl 2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[(1S,2R)-2-methylcyclopropyl]methyl 2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carboxylate
PubChem CID97099428
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name[(1S,2R)-2-methylcyclopropyl]methyl 2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carboxylate
SMILESC[C@@H]1C[C@@H]1COC(=O)c1cnc([C@@H]2CCCO2)s1
InChIInChI=1S/C13H17NO3S/c1-8-5-9(8)7-17-13(15)11-6-14-12(18-11)10-3-2-4-16-10/h6,8-10H,2-5,7H2,1H3/t8-,9-,10+/m1/s1
InChIKeyRDTKEIZFAXNZOG-BBBLOLIVSA-N
XLogP2.81
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Oxolan-2-yl)-1,3-thiazole-5-carboxylic acid
CID 64981658
[(1S,2S)-2-methoxycyclopentyl] 2-propyl-1,3-thiazole-5-carboxylate
CID 75468044
Ethyl 2-[cyclopropyl(difluoro)methyl]-1,3-thiazole-5-carboxylate
CID 171808287
Ethyl 2-[(2,2-difluorocyclopropyl)methyl]-1,3-thiazole-5-carboxylate
CID 171808375
2-(Trifluoromethylsulfanyl)ethyl 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylate
CID 166220428
(2-Methoxycyclopentyl) 2-propyl-1,3-thiazole-5-carboxylate
CID 72120602
Ethyl 2-isobutylthiazole-5-carboxylate
CID 21086091
Butyl 2-propyl-1,3-thiazole-5-carboxylate
CID 21415070
Ethyl 2-(methoxymethyl)-1,3-thiazole-5-carboxylate
CID 21488107
Methyl 2-cyclopropylthiazole-5-carboxylate
CID 53395571
2-(Diethylamino)ethyl 2-propyl-1,3-thiazole-5-carboxylate
CID 53683726
Methyl 2-(tetrahydro-2H-pyran-4-yl)thiazole-5-carboxylate
CID 80463562

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-methylcyclopropyl]methyl 2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of [(1S,2R)-2-methylcyclopropyl]methyl 2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carboxylate (CID 97099428) is [(1S,2R)-2-methylcyclopropyl]methyl 2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [(1S,2R)-2-methylcyclopropyl]methyl 2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for [(1S,2R)-2-methylcyclopropyl]methyl 2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carboxylate is C[C@@H]1C[C@@H]1COC(=O)c1cnc([C@@H]2CCCO2)s1.
What is the InChIKey of [(1S,2R)-2-methylcyclopropyl]methyl 2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is RDTKEIZFAXNZOG-BBBLOLIVSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-8-5-9(8)7-17-13(15)11-6-14-12(18-11)10-3-2-4-16-10/h6,8-10H,2-5,7H2,1H3/t8-,9-,10+/m1/s1.
What are the key properties of [(1S,2R)-2-methylcyclopropyl]methyl 2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carboxylate?
[(1S,2R)-2-methylcyclopropyl]methyl 2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 267.35 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-methylcyclopropyl]methyl 2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 97099428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).