2-[(7-amino-1,3-benzothiazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid

C20H13F2N3O3S2 — CID 53380116

About 2-[(7-amino-1,3-benzothiazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid

2-[(7-amino-1,3-benzothiazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid (PubChem CID 53380116) has the molecular formula C20H13F2N3O3S2 and a molecular weight of 445.47 g/mol. Its IUPAC name is 2-[(7-amino-1,3-benzothiazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(7-amino-1,3-benzothiazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid
• PubChem CID: 53380116
• Molecular Formula: C20H13F2N3O3S2
• Molecular Weight: 445.47 g/mol
• Exact Mass: 445.04
• IUPAC Name: 2-[(7-amino-1,3-benzothiazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid
• SMILES: Cc1ccc(-c2csc(NC(=O)c3nc4cccc(N)c4s3)c2C(=O)O)c(F)c1F
• InChI: InChI=1S/C20H13F2N3O3S2/c1-8-5-6-9(15(22)14(8)21)10-7-29-18(13(10)20(27)28)25-17(26)19-24-12-4-2-3-11(23)16(12)30-19/h2-7H,23H2,1H3,(H,25,26)(H,27,28)
• InChIKey: ZMHCXGJUEAZNPQ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 105.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.47
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(7-amino-1,3-benzothiazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid?

The IUPAC name of 2-[(7-amino-1,3-benzothiazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid (CID 53380116) is 2-[(7-amino-1,3-benzothiazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid.

What is the SMILES notation for 2-[(7-amino-1,3-benzothiazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid?

The canonical SMILES for 2-[(7-amino-1,3-benzothiazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid is Cc1ccc(-c2csc(NC(=O)c3nc4cccc(N)c4s3)c2C(=O)O)c(F)c1F.

What is the InChIKey of 2-[(7-amino-1,3-benzothiazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid?

The InChIKey is ZMHCXGJUEAZNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N3O3S2/c1-8-5-6-9(15(22)14(8)21)10-7-29-18(13(10)20(27)28)25-17(26)19-24-12-4-2-3-11(23)16(12)30-19/h2-7H,23H2,1H3,(H,25,26)(H,27,28).

What are the key properties of 2-[(7-amino-1,3-benzothiazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid?

2-[(7-amino-1,3-benzothiazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid has a molecular weight of 445.47 g/mol, XLogP of 5.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-amino-1,3-benzothiazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 53380116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).