[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate

C19H16N6O5S2 — CID 55704915

About [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate

[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate (PubChem CID 55704915) has the molecular formula C19H16N6O5S2 and a molecular weight of 472.51 g/mol. Its IUPAC name is [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
• PubChem CID: 55704915
• Molecular Formula: C19H16N6O5S2
• Molecular Weight: 472.51 g/mol
• Exact Mass: 472.06
• IUPAC Name: [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
• SMILES: COc1ccc(OC)c(-c2csc(NC(=O)COC(=O)c3sccc3-n3cnnn3)n2)c1
• InChI: InChI=1S/C19H16N6O5S2/c1-28-11-3-4-15(29-2)12(7-11)13-9-32-19(21-13)22-16(26)8-30-18(27)17-14(5-6-31-17)25-10-20-23-24-25/h3-7,9-10H,8H2,1-2H3,(H,21,22,26)
• InChIKey: ZCIVTYHNFPANHQ-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 130.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.51
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?

The IUPAC name of [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate (CID 55704915) is [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate.

What is the SMILES notation for [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?

The canonical SMILES for [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate is COc1ccc(OC)c(-c2csc(NC(=O)COC(=O)c3sccc3-n3cnnn3)n2)c1.

What is the InChIKey of [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?

The InChIKey is ZCIVTYHNFPANHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O5S2/c1-28-11-3-4-15(29-2)12(7-11)13-9-32-19(21-13)22-16(26)8-30-18(27)17-14(5-6-31-17)25-10-20-23-24-25/h3-7,9-10H,8H2,1-2H3,(H,21,22,26).

What are the key properties of [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?

[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate has a molecular weight of 472.51 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate is sourced from PubChem (CID 55704915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).