[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate

C19H13N5O5S3 — CID 42979599

About [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate (PubChem CID 42979599) has the molecular formula C19H13N5O5S3 and a molecular weight of 487.54 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate.

Molecular Properties

• Compound Name: [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
• PubChem CID: 42979599
• Molecular Formula: C19H13N5O5S3
• Molecular Weight: 487.54 g/mol
• Exact Mass: 487.01
• IUPAC Name: [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
• SMILES: Cc1csc(Sc2ccc(C(=O)OCC(=O)Nc3cccc4nsnc34)cc2[N+](=O)[O-])n1
• InChI: InChI=1S/C19H13N5O5S3/c1-10-9-30-19(20-10)31-15-6-5-11(7-14(15)24(27)28)18(26)29-8-16(25)21-12-3-2-4-13-17(12)23-32-22-13/h2-7,9H,8H2,1H3,(H,21,25)
• InChIKey: HEZZGGUVPKTMQF-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 137.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.54
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?

The IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate (CID 42979599) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate.

What is the SMILES notation for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?

The canonical SMILES for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate is Cc1csc(Sc2ccc(C(=O)OCC(=O)Nc3cccc4nsnc34)cc2[N+](=O)[O-])n1.

What is the InChIKey of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?

The InChIKey is HEZZGGUVPKTMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O5S3/c1-10-9-30-19(20-10)31-15-6-5-11(7-14(15)24(27)28)18(26)29-8-16(25)21-12-3-2-4-13-17(12)23-32-22-13/h2-7,9H,8H2,1H3,(H,21,25).

What are the key properties of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate has a molecular weight of 487.54 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate is sourced from PubChem (CID 42979599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).