1-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-3-formamido-N-methylazetidine-3-carboxamide

C22H19ClFN7O3S — CID 170571801

About 1-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-3-formamido-N-methylazetidine-3-carboxamide

1-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-3-formamido-N-methylazetidine-3-carboxamide (PubChem CID 170571801) has the molecular formula C22H19ClFN7O3S and a molecular weight of 515.96 g/mol. Its IUPAC name is 1-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-3-formamido-N-methylazetidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-3-formamido-N-methylazetidine-3-carboxamide
• PubChem CID: 170571801
• Molecular Formula: C22H19ClFN7O3S
• Molecular Weight: 515.96 g/mol
• Exact Mass: 515.09
• IUPAC Name: 1-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-3-formamido-N-methylazetidine-3-carboxamide
• SMILES: CNC(=O)C1(NC=O)CN(c2nc(OC)nc3c(F)c(-c4cccc5sc(N)nc45)c(Cl)cc23)C1
• InChI: InChI=1S/C22H19ClFN7O3S/c1-26-19(33)22(27-9-32)7-31(8-22)18-11-6-12(23)14(15(24)17(11)29-21(30-18)34-2)10-4-3-5-13-16(10)28-20(25)35-13/h3-6,9H,7-8H2,1-2H3,(H2,25,28)(H,26,33)(H,27,32)
• InChIKey: FDSYPMNULSFAOF-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 135.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.96
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-3-formamido-N-methylazetidine-3-carboxamide?

The IUPAC name of 1-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-3-formamido-N-methylazetidine-3-carboxamide (CID 170571801) is 1-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-3-formamido-N-methylazetidine-3-carboxamide.

What is the SMILES notation for 1-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-3-formamido-N-methylazetidine-3-carboxamide?

The canonical SMILES for 1-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-3-formamido-N-methylazetidine-3-carboxamide is CNC(=O)C1(NC=O)CN(c2nc(OC)nc3c(F)c(-c4cccc5sc(N)nc45)c(Cl)cc23)C1.

What is the InChIKey of 1-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-3-formamido-N-methylazetidine-3-carboxamide?

The InChIKey is FDSYPMNULSFAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN7O3S/c1-26-19(33)22(27-9-32)7-31(8-22)18-11-6-12(23)14(15(24)17(11)29-21(30-18)34-2)10-4-3-5-13-16(10)28-20(25)35-13/h3-6,9H,7-8H2,1-2H3,(H2,25,28)(H,26,33)(H,27,32).

What are the key properties of 1-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-3-formamido-N-methylazetidine-3-carboxamide?

1-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-3-formamido-N-methylazetidine-3-carboxamide has a molecular weight of 515.96 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl]-3-formamido-N-methylazetidine-3-carboxamide is sourced from PubChem (CID 170571801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).