N-(1,3-benzothiazol-6-yl)-N-methylformamide;4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-methyloxan-3-ol

C24H24BrF2N5O4S — CID 155708979

About N-(1,3-benzothiazol-6-yl)-N-methylformamide;4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-methyloxan-3-ol

N-(1,3-benzothiazol-6-yl)-N-methylformamide;4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-methyloxan-3-ol (PubChem CID 155708979) has the molecular formula C24H24BrF2N5O4S and a molecular weight of 596.45 g/mol. Its IUPAC name is N-(1,3-benzothiazol-6-yl)-N-methylformamide;4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-methyloxan-3-ol.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-6-yl)-N-methylformamide;4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-methyloxan-3-ol
• PubChem CID: 155708979
• Molecular Formula: C24H24BrF2N5O4S
• Molecular Weight: 596.45 g/mol
• Exact Mass: 595.07
• IUPAC Name: N-(1,3-benzothiazol-6-yl)-N-methylformamide;4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-methyloxan-3-ol
• SMILES: CC1CC(n2cc(-c3cc(F)c(Br)c(F)c3)nn2)C(O)C(CO)O1.CN(C=O)c1ccc2ncsc2c1
• InChI: InChI=1S/C15H16BrF2N3O3.C9H8N2OS/c1-7-2-12(15(23)13(6-22)24-7)21-5-11(19-20-21)8-3-9(17)14(16)10(18)4-8;1-11(6-12)7-2-3-8-9(4-7)13-5-10-8/h3-5,7,12-13,15,22-23H,2,6H2,1H3;2-6H,1H3
• InChIKey: VBJKOEJWYQNKNE-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 113.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.45
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-6-yl)-N-methylformamide;4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-methyloxan-3-ol?

The IUPAC name of N-(1,3-benzothiazol-6-yl)-N-methylformamide;4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-methyloxan-3-ol (CID 155708979) is N-(1,3-benzothiazol-6-yl)-N-methylformamide;4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-methyloxan-3-ol.

What is the SMILES notation for N-(1,3-benzothiazol-6-yl)-N-methylformamide;4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-methyloxan-3-ol?

The canonical SMILES for N-(1,3-benzothiazol-6-yl)-N-methylformamide;4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-methyloxan-3-ol is CC1CC(n2cc(-c3cc(F)c(Br)c(F)c3)nn2)C(O)C(CO)O1.CN(C=O)c1ccc2ncsc2c1.

What is the InChIKey of N-(1,3-benzothiazol-6-yl)-N-methylformamide;4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-methyloxan-3-ol?

The InChIKey is VBJKOEJWYQNKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF2N3O3.C9H8N2OS/c1-7-2-12(15(23)13(6-22)24-7)21-5-11(19-20-21)8-3-9(17)14(16)10(18)4-8;1-11(6-12)7-2-3-8-9(4-7)13-5-10-8/h3-5,7,12-13,15,22-23H,2,6H2,1H3;2-6H,1H3.

What are the key properties of N-(1,3-benzothiazol-6-yl)-N-methylformamide;4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-methyloxan-3-ol?

N-(1,3-benzothiazol-6-yl)-N-methylformamide;4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-methyloxan-3-ol has a molecular weight of 596.45 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-6-yl)-N-methylformamide;4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-methyloxan-3-ol is sourced from PubChem (CID 155708979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).