ethyl 6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate

C16H17NO2S — CID 61385455

IUPACethyl 6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
SMILESCCOC(=O)c1nc2c(s1)CC(c1ccccc1)CC2
InChIInChI=1S/C16H17NO2S/c1-2-19-16(18)15-17-13-9-8-12(10-14(13)20-15)11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3
InChIKeyZURBPRLEGWINDL-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.59
Rot. Bonds3

About ethyl 6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate

ethyl 6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate (PubChem CID 61385455) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is ethyl 6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
PubChem CID61385455
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Nameethyl 6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
SMILESCCOC(=O)c1nc2c(s1)CC(c1ccccc1)CC2
InChIInChI=1S/C16H17NO2S/c1-2-19-16(18)15-17-13-9-8-12(10-14(13)20-15)11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3
InChIKeyZURBPRLEGWINDL-UHFFFAOYSA-N
XLogP3.59
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate?
The IUPAC name of ethyl 6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate (CID 61385455) is ethyl 6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate.
What is the SMILES notation for ethyl 6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate?
The canonical SMILES for ethyl 6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate is CCOC(=O)c1nc2c(s1)CC(c1ccccc1)CC2.
What is the InChIKey of ethyl 6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate?
The InChIKey is ZURBPRLEGWINDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-2-19-16(18)15-17-13-9-8-12(10-14(13)20-15)11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3.
What are the key properties of ethyl 6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate?
ethyl 6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate has a molecular weight of 287.38 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate is sourced from PubChem (CID 61385455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).