ethyl 1-[(1R,7S)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperidine-4-carboxylate

About ethyl 1-[(1R,7S)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperidine-4-carboxylate

ethyl 1-[(1R,7S)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperidine-4-carboxylate (PubChem CID 176542520) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is ethyl 1-[(1R,7S)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name	ethyl 1-[(1R,7S)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperidine-4-carboxylate
PubChem CID	176542520
Molecular Formula	C25H27N3O6S
Molecular Weight	497.57 g/mol
Exact Mass	497.16
IUPAC Name	ethyl 1-[(1R,7S)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperidine-4-carboxylate
SMILES	CCOC(=O)C1CCN(C(=O)C2C3C(=O)N(c4nc5cc(OC)ccc5s4)C[C@@]34C=C[C@@H]2O4)CC1
InChI	InChI=1S/C25H27N3O6S/c1-3-33-23(31)14-7-10-27(11-8-14)21(29)19-17-6-9-25(34-17)13-28(22(30)20(19)25)24-26-16-12-15(32-2)4-5-18(16)35-24/h4-6,9,12,14,17,19-20H,3,7-8,10-11,13H2,1-2H3/t17-,19?,20?,25-/m0/s1
InChIKey	SSFUJXVYTPCDRT-BDAPEWDWSA-N
XLogP	2.39
TPSA	98.27 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.57
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1R,7S)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[(1R,7S)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperidine-4-carboxylate (CID 176542520) is ethyl 1-[(1R,7S)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[(1R,7S)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[(1R,7S)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2C3C(=O)N(c4nc5cc(OC)ccc5s4)C[C@@]34C=C[C@@H]2O4)CC1.

What is the InChIKey of ethyl 1-[(1R,7S)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperidine-4-carboxylate?

The InChIKey is SSFUJXVYTPCDRT-BDAPEWDWSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-3-33-23(31)14-7-10-27(11-8-14)21(29)19-17-6-9-25(34-17)13-28(22(30)20(19)25)24-26-16-12-15(32-2)4-5-18(16)35-24/h4-6,9,12,14,17,19-20H,3,7-8,10-11,13H2,1-2H3/t17-,19?,20?,25-/m0/s1.

What are the key properties of ethyl 1-[(1R,7S)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperidine-4-carboxylate?

ethyl 1-[(1R,7S)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperidine-4-carboxylate has a molecular weight of 497.57 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(1R,7S)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 176542520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).