1-[(3aR,5S,6S,7R,7aR)-2-[bromo(prop-2-enyl)amino]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone

C25H27BrN2O4S — CID 163709712

About 1-[(3aR,5S,6S,7R,7aR)-2-[bromo(prop-2-enyl)amino]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone

1-[(3aR,5S,6S,7R,7aR)-2-[bromo(prop-2-enyl)amino]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone (PubChem CID 163709712) has the molecular formula C25H27BrN2O4S and a molecular weight of 531.47 g/mol. Its IUPAC name is 1-[(3aR,5S,6S,7R,7aR)-2-[bromo(prop-2-enyl)amino]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3aR,5S,6S,7R,7aR)-2-[bromo(prop-2-enyl)amino]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone
• PubChem CID: 163709712
• Molecular Formula: C25H27BrN2O4S
• Molecular Weight: 531.47 g/mol
• Exact Mass: 530.09
• IUPAC Name: 1-[(3aR,5S,6S,7R,7aR)-2-[bromo(prop-2-enyl)amino]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone
• SMILES: C=CCN(Br)C1=N[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](C(C)=O)O[C@@H]2S1
• InChI: InChI=1S/C25H27BrN2O4S/c1-3-14-28(26)25-27-20-22(30-15-18-10-6-4-7-11-18)23(21(17(2)29)32-24(20)33-25)31-16-19-12-8-5-9-13-19/h3-13,20-24H,1,14-16H2,2H3/t20-,21-,22-,23-,24-/m1/s1
• InChIKey: KIDCXOLUCOAVCJ-MRKXFKPJSA-N
• XLogP: 4.74
• TPSA: 60.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.47
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5S,6S,7R,7aR)-2-[bromo(prop-2-enyl)amino]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone?

The IUPAC name of 1-[(3aR,5S,6S,7R,7aR)-2-[bromo(prop-2-enyl)amino]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone (CID 163709712) is 1-[(3aR,5S,6S,7R,7aR)-2-[bromo(prop-2-enyl)amino]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone.

What is the SMILES notation for 1-[(3aR,5S,6S,7R,7aR)-2-[bromo(prop-2-enyl)amino]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone?

The canonical SMILES for 1-[(3aR,5S,6S,7R,7aR)-2-[bromo(prop-2-enyl)amino]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone is C=CCN(Br)C1=N[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](C(C)=O)O[C@@H]2S1.

What is the InChIKey of 1-[(3aR,5S,6S,7R,7aR)-2-[bromo(prop-2-enyl)amino]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone?

The InChIKey is KIDCXOLUCOAVCJ-MRKXFKPJSA-N. The full InChI is InChI=1S/C25H27BrN2O4S/c1-3-14-28(26)25-27-20-22(30-15-18-10-6-4-7-11-18)23(21(17(2)29)32-24(20)33-25)31-16-19-12-8-5-9-13-19/h3-13,20-24H,1,14-16H2,2H3/t20-,21-,22-,23-,24-/m1/s1.

What are the key properties of 1-[(3aR,5S,6S,7R,7aR)-2-[bromo(prop-2-enyl)amino]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone?

1-[(3aR,5S,6S,7R,7aR)-2-[bromo(prop-2-enyl)amino]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone has a molecular weight of 531.47 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,5S,6S,7R,7aR)-2-[bromo(prop-2-enyl)amino]-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone is sourced from PubChem (CID 163709712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).