N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide

C23H20ClF2N5O4S — CID 155708988

About N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide

N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide (PubChem CID 155708988) has the molecular formula C23H20ClF2N5O4S and a molecular weight of 535.96 g/mol. Its IUPAC name is N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide
• PubChem CID: 155708988
• Molecular Formula: C23H20ClF2N5O4S
• Molecular Weight: 535.96 g/mol
• Exact Mass: 535.09
• IUPAC Name: N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide
• SMILES: CN(C(=O)C1CC(n2cc(-c3ccc(Cl)c(F)c3F)nn2)C(O)C(CO)O1)c1ccc2ncsc2c1
• InChI: InChI=1S/C23H20ClF2N5O4S/c1-30(11-2-5-14-19(6-11)36-10-27-14)23(34)17-7-16(22(33)18(9-32)35-17)31-8-15(28-29-31)12-3-4-13(24)21(26)20(12)25/h2-6,8,10,16-18,22,32-33H,7,9H2,1H3
• InChIKey: HVPIXCGZZLYNCN-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 113.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.96
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide?

The IUPAC name of N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide (CID 155708988) is N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide.

What is the SMILES notation for N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide?

The canonical SMILES for N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide is CN(C(=O)C1CC(n2cc(-c3ccc(Cl)c(F)c3F)nn2)C(O)C(CO)O1)c1ccc2ncsc2c1.

What is the InChIKey of N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide?

The InChIKey is HVPIXCGZZLYNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N5O4S/c1-30(11-2-5-14-19(6-11)36-10-27-14)23(34)17-7-16(22(33)18(9-32)35-17)31-8-15(28-29-31)12-3-4-13(24)21(26)20(12)25/h2-6,8,10,16-18,22,32-33H,7,9H2,1H3.

What are the key properties of N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide?

N-(1,3-benzothiazol-6-yl)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide has a molecular weight of 535.96 g/mol, XLogP of 3.20, 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)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-methyloxane-2-carboxamide is sourced from PubChem (CID 155708988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).