ethyl 2-(1-methoxy-1-oxopropan-2-yl)-2H-1,3-benzothiazole-3-carboxylate

C14H17NO4S — CID 101054336

IUPACethyl 2-(1-methoxy-1-oxopropan-2-yl)-2H-1,3-benzothiazole-3-carboxylate
SMILESCCOC(=O)N1c2ccccc2SC1C(C)C(=O)OC
InChIInChI=1S/C14H17NO4S/c1-4-19-14(17)15-10-7-5-6-8-11(10)20-12(15)9(2)13(16)18-3/h5-9,12H,4H2,1-3H3
InChIKeyPTIZXYWDYUCKQN-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.89
Rot. Bonds3

About ethyl 2-(1-methoxy-1-oxopropan-2-yl)-2H-1,3-benzothiazole-3-carboxylate

ethyl 2-(1-methoxy-1-oxopropan-2-yl)-2H-1,3-benzothiazole-3-carboxylate (PubChem CID 101054336) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is ethyl 2-(1-methoxy-1-oxopropan-2-yl)-2H-1,3-benzothiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1-methoxy-1-oxopropan-2-yl)-2H-1,3-benzothiazole-3-carboxylate
PubChem CID101054336
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Nameethyl 2-(1-methoxy-1-oxopropan-2-yl)-2H-1,3-benzothiazole-3-carboxylate
SMILESCCOC(=O)N1c2ccccc2SC1C(C)C(=O)OC
InChIInChI=1S/C14H17NO4S/c1-4-19-14(17)15-10-7-5-6-8-11(10)20-12(15)9(2)13(16)18-3/h5-9,12H,4H2,1-3H3
InChIKeyPTIZXYWDYUCKQN-UHFFFAOYSA-N
XLogP2.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-phenyl-2H-1,3-benzothiazole-3-carboxylate
CID 46894218
ethyl (3aS,9aS)-2,2-dioxo-1,3,3a,9a-tetrahydrothieno[3,4-b][1,4]benzothiazine-9-carboxylate
CID 99975659
methyl 2-sulfanyl-2H-1,3-benzothiazole-3-carboxylate
CID 139620868
ethyl 2-(2-oxo-3H-furan-3-yl)-2H-1,3-benzothiazole-3-carboxylate
CID 101054338
ethyl 2-chloro-4a,10a-dihydrophenothiazine-10-carboxylate
CID 24947858
methyl 2-methylsulfonyl-2H-1,3-benzothiazole-3-carboxylate
CID 156507369
ethyl 2-hydroxy-2H-quinoline-1-carboxylate
CID 19849647
ethyl 2-(1-ethoxy-1,3-dioxobutan-2-yl)-2H-quinoline-1-carboxylate
CID 101357710
dimethyl (2S,3S)-4-formyl-2,3-dihydro-1,4-benzothiazine-2,3-dicarboxylate
CID 134916116
methyl 2-(2-propan-2-yl-3-sulfanylidene-1,4-benzothiazin-4-yl)acetate
CID 14234715
2-[(3R)-2-amino-3-[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride
CID 70456132
ethyl N-[(4aR,10aR)-10-(3-chloropropanoyl)-4a,10a-dihydrophenothiazin-2-yl]carbamate
CID 51643935

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-methoxy-1-oxopropan-2-yl)-2H-1,3-benzothiazole-3-carboxylate?
The IUPAC name of ethyl 2-(1-methoxy-1-oxopropan-2-yl)-2H-1,3-benzothiazole-3-carboxylate (CID 101054336) is ethyl 2-(1-methoxy-1-oxopropan-2-yl)-2H-1,3-benzothiazole-3-carboxylate.
What is the SMILES notation for ethyl 2-(1-methoxy-1-oxopropan-2-yl)-2H-1,3-benzothiazole-3-carboxylate?
The canonical SMILES for ethyl 2-(1-methoxy-1-oxopropan-2-yl)-2H-1,3-benzothiazole-3-carboxylate is CCOC(=O)N1c2ccccc2SC1C(C)C(=O)OC.
What is the InChIKey of ethyl 2-(1-methoxy-1-oxopropan-2-yl)-2H-1,3-benzothiazole-3-carboxylate?
The InChIKey is PTIZXYWDYUCKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-4-19-14(17)15-10-7-5-6-8-11(10)20-12(15)9(2)13(16)18-3/h5-9,12H,4H2,1-3H3.
What are the key properties of ethyl 2-(1-methoxy-1-oxopropan-2-yl)-2H-1,3-benzothiazole-3-carboxylate?
ethyl 2-(1-methoxy-1-oxopropan-2-yl)-2H-1,3-benzothiazole-3-carboxylate has a molecular weight of 295.36 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-methoxy-1-oxopropan-2-yl)-2H-1,3-benzothiazole-3-carboxylate is sourced from PubChem (CID 101054336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).