3-[[2-[(2-aminophenyl)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]sulfonyl]-3-methyl-2H-thiophene-2-carboxylic acid

C19H20N4O5S3 — CID 89179129

About 3-[[2-[(2-aminophenyl)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]sulfonyl]-3-methyl-2H-thiophene-2-carboxylic acid

3-[[2-[(2-aminophenyl)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]sulfonyl]-3-methyl-2H-thiophene-2-carboxylic acid (PubChem CID 89179129) has the molecular formula C19H20N4O5S3 and a molecular weight of 480.59 g/mol. Its IUPAC name is 3-[[2-[(2-aminophenyl)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]sulfonyl]-3-methyl-2H-thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-[(2-aminophenyl)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]sulfonyl]-3-methyl-2H-thiophene-2-carboxylic acid
• PubChem CID: 89179129
• Molecular Formula: C19H20N4O5S3
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.06
• IUPAC Name: 3-[[2-[(2-aminophenyl)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]sulfonyl]-3-methyl-2H-thiophene-2-carboxylic acid
• SMILES: CC1(S(=O)(=O)N2CCc3nc(C(=O)Nc4ccccc4N)sc3C2)C=CSC1C(=O)O
• InChI: InChI=1S/C19H20N4O5S3/c1-19(7-9-29-15(19)18(25)26)31(27,28)23-8-6-13-14(10-23)30-17(22-13)16(24)21-12-5-3-2-4-11(12)20/h2-5,7,9,15H,6,8,10,20H2,1H3,(H,21,24)(H,25,26)
• InChIKey: JVAMBMGYMTTWNN-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 142.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-aminophenyl)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]sulfonyl]-3-methyl-2H-thiophene-2-carboxylic acid?

The IUPAC name of 3-[[2-[(2-aminophenyl)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]sulfonyl]-3-methyl-2H-thiophene-2-carboxylic acid (CID 89179129) is 3-[[2-[(2-aminophenyl)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]sulfonyl]-3-methyl-2H-thiophene-2-carboxylic acid.

What is the SMILES notation for 3-[[2-[(2-aminophenyl)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]sulfonyl]-3-methyl-2H-thiophene-2-carboxylic acid?

The canonical SMILES for 3-[[2-[(2-aminophenyl)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]sulfonyl]-3-methyl-2H-thiophene-2-carboxylic acid is CC1(S(=O)(=O)N2CCc3nc(C(=O)Nc4ccccc4N)sc3C2)C=CSC1C(=O)O.

What is the InChIKey of 3-[[2-[(2-aminophenyl)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]sulfonyl]-3-methyl-2H-thiophene-2-carboxylic acid?

The InChIKey is JVAMBMGYMTTWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S3/c1-19(7-9-29-15(19)18(25)26)31(27,28)23-8-6-13-14(10-23)30-17(22-13)16(24)21-12-5-3-2-4-11(12)20/h2-5,7,9,15H,6,8,10,20H2,1H3,(H,21,24)(H,25,26).

What are the key properties of 3-[[2-[(2-aminophenyl)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]sulfonyl]-3-methyl-2H-thiophene-2-carboxylic acid?

3-[[2-[(2-aminophenyl)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]sulfonyl]-3-methyl-2H-thiophene-2-carboxylic acid has a molecular weight of 480.59 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(2-aminophenyl)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]sulfonyl]-3-methyl-2H-thiophene-2-carboxylic acid is sourced from PubChem (CID 89179129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).