ethyl 2-(prop-2-enoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate

C13H16N2O3S — CID 166419365

IUPACethyl 2-(prop-2-enoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
SMILESC=CC(=O)Nc1nc2c(s1)CCCC2C(=O)OCC
InChIInChI=1S/C13H16N2O3S/c1-3-10(16)14-13-15-11-8(12(17)18-4-2)6-5-7-9(11)19-13/h3,8H,1,4-7H2,2H3,(H,14,15,16)
InChIKeyPDKBADVYURLHPN-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.25
Rot. Bonds4

About ethyl 2-(prop-2-enoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate

ethyl 2-(prop-2-enoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate (PubChem CID 166419365) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is ethyl 2-(prop-2-enoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(prop-2-enoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
PubChem CID166419365
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Nameethyl 2-(prop-2-enoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
SMILESC=CC(=O)Nc1nc2c(s1)CCCC2C(=O)OCC
InChIInChI=1S/C13H16N2O3S/c1-3-10(16)14-13-15-11-8(12(17)18-4-2)6-5-7-9(11)19-13/h3,8H,1,4-7H2,2H3,(H,14,15,16)
InChIKeyPDKBADVYURLHPN-UHFFFAOYSA-N
XLogP2.25
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(prop-2-enoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
The IUPAC name of ethyl 2-(prop-2-enoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate (CID 166419365) is ethyl 2-(prop-2-enoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(prop-2-enoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(prop-2-enoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate is C=CC(=O)Nc1nc2c(s1)CCCC2C(=O)OCC.
What is the InChIKey of ethyl 2-(prop-2-enoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
The InChIKey is PDKBADVYURLHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-3-10(16)14-13-15-11-8(12(17)18-4-2)6-5-7-9(11)19-13/h3,8H,1,4-7H2,2H3,(H,14,15,16).
What are the key properties of ethyl 2-(prop-2-enoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
ethyl 2-(prop-2-enoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate has a molecular weight of 280.35 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(prop-2-enoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate is sourced from PubChem (CID 166419365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).