[2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate

C29H21N5O5S3 — CID 25049247

About [2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate

[2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate (PubChem CID 25049247) has the molecular formula C29H21N5O5S3 and a molecular weight of 615.72 g/mol. Its IUPAC name is [2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate
• PubChem CID: 25049247
• Molecular Formula: C29H21N5O5S3
• Molecular Weight: 615.72 g/mol
• Exact Mass: 615.07
• IUPAC Name: [2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate
• SMILES: Cc1nnc(NS(=O)(=O)c2ccc(NC(=O)COC(=O)c3cccc4cccc(-c5nc6ccccc6s5)c34)cc2)s1
• InChI: InChI=1S/C29H21N5O5S3/c1-17-32-33-29(40-17)34-42(37,38)20-14-12-19(13-15-20)30-25(35)16-39-28(36)22-9-5-7-18-6-4-8-21(26(18)22)27-31-23-10-2-3-11-24(23)41-27/h2-15H,16H2,1H3,(H,30,35)(H,33,34)
• InChIKey: MSNOBXPCZGLZFR-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 140.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.72
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate?

The IUPAC name of [2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate (CID 25049247) is [2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate.

What is the SMILES notation for [2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate?

The canonical SMILES for [2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate is Cc1nnc(NS(=O)(=O)c2ccc(NC(=O)COC(=O)c3cccc4cccc(-c5nc6ccccc6s5)c34)cc2)s1.

What is the InChIKey of [2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate?

The InChIKey is MSNOBXPCZGLZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N5O5S3/c1-17-32-33-29(40-17)34-42(37,38)20-14-12-19(13-15-20)30-25(35)16-39-28(36)22-9-5-7-18-6-4-8-21(26(18)22)27-31-23-10-2-3-11-24(23)41-27/h2-15H,16H2,1H3,(H,30,35)(H,33,34).

What are the key properties of [2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate?

[2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate has a molecular weight of 615.72 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate is sourced from PubChem (CID 25049247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).