2-(4-chlorophenyl)-4-(dibromomethyl)-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazole-5-carboxamide

C17H17Br2ClN2O6S — CID 51355985

About 2-(4-chlorophenyl)-4-(dibromomethyl)-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazole-5-carboxamide

2-(4-chlorophenyl)-4-(dibromomethyl)-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 51355985) has the molecular formula C17H17Br2ClN2O6S and a molecular weight of 572.66 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(dibromomethyl)-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-4-(dibromomethyl)-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 51355985
• Molecular Formula: C17H17Br2ClN2O6S
• Molecular Weight: 572.66 g/mol
• Exact Mass: 569.89
• IUPAC Name: 2-(4-chlorophenyl)-4-(dibromomethyl)-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazole-5-carboxamide
• SMILES: O=C(NC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br
• InChI: InChI=1S/C17H17Br2ClN2O6S/c18-14(19)9-13(29-17(21-9)6-1-3-7(20)4-2-6)15(27)22-16-12(26)11(25)10(24)8(5-23)28-16/h1-4,8,10-12,14,16,23-26H,5H2,(H,22,27)/t8-,10-,11+,12-,16?/m1/s1
• InChIKey: FUALBTGMWCCYMO-FNEAIZBHSA-N
• XLogP: 1.78
• TPSA: 132.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(dibromomethyl)-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-(4-chlorophenyl)-4-(dibromomethyl)-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazole-5-carboxamide (CID 51355985) is 2-(4-chlorophenyl)-4-(dibromomethyl)-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-(4-chlorophenyl)-4-(dibromomethyl)-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-(4-chlorophenyl)-4-(dibromomethyl)-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazole-5-carboxamide is O=C(NC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br.

What is the InChIKey of 2-(4-chlorophenyl)-4-(dibromomethyl)-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazole-5-carboxamide?

The InChIKey is FUALBTGMWCCYMO-FNEAIZBHSA-N. The full InChI is InChI=1S/C17H17Br2ClN2O6S/c18-14(19)9-13(29-17(21-9)6-1-3-7(20)4-2-6)15(27)22-16-12(26)11(25)10(24)8(5-23)28-16/h1-4,8,10-12,14,16,23-26H,5H2,(H,22,27)/t8-,10-,11+,12-,16?/m1/s1.

What are the key properties of 2-(4-chlorophenyl)-4-(dibromomethyl)-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazole-5-carboxamide?

2-(4-chlorophenyl)-4-(dibromomethyl)-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 572.66 g/mol, XLogP of 1.78, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-4-(dibromomethyl)-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 51355985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).