N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-4-(trifluoromethyl)benzenesulfonamide

C26H20ClF3N4O4S2 — CID 164610234

About N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-4-(trifluoromethyl)benzenesulfonamide

N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 164610234) has the molecular formula C26H20ClF3N4O4S2 and a molecular weight of 609.05 g/mol. Its IUPAC name is N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-4-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 164610234
• Molecular Formula: C26H20ClF3N4O4S2
• Molecular Weight: 609.05 g/mol
• Exact Mass: 608.06
• IUPAC Name: N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-4-(trifluoromethyl)benzenesulfonamide
• SMILES: Cc1cc(-c2nc3c(Cl)cc(OCCNS(=O)(=O)c4ccc(C(F)(F)F)cc4)cc3s2)c2ncn(C)c(=O)c2c1
• InChI: InChI=1S/C26H20ClF3N4O4S2/c1-14-9-18(22-19(10-14)25(35)34(2)13-31-22)24-33-23-20(27)11-16(12-21(23)39-24)38-8-7-32-40(36,37)17-5-3-15(4-6-17)26(28,29)30/h3-6,9-13,32H,7-8H2,1-2H3
• InChIKey: ZAGSJYMRVRIQHG-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 103.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.05
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-4-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-4-(trifluoromethyl)benzenesulfonamide (CID 164610234) is N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-4-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-4-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-4-(trifluoromethyl)benzenesulfonamide is Cc1cc(-c2nc3c(Cl)cc(OCCNS(=O)(=O)c4ccc(C(F)(F)F)cc4)cc3s2)c2ncn(C)c(=O)c2c1.

What is the InChIKey of N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-4-(trifluoromethyl)benzenesulfonamide?

The InChIKey is ZAGSJYMRVRIQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N4O4S2/c1-14-9-18(22-19(10-14)25(35)34(2)13-31-22)24-33-23-20(27)11-16(12-21(23)39-24)38-8-7-32-40(36,37)17-5-3-15(4-6-17)26(28,29)30/h3-6,9-13,32H,7-8H2,1-2H3.

What are the key properties of N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-4-(trifluoromethyl)benzenesulfonamide?

N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 609.05 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-chloro-2-(3,6-dimethyl-4-oxoquinazolin-8-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 164610234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).