[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate

C24H21N3O3S3 — CID 24558594

About [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate

[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate (PubChem CID 24558594) has the molecular formula C24H21N3O3S3 and a molecular weight of 495.65 g/mol. Its IUPAC name is [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
• PubChem CID: 24558594
• Molecular Formula: C24H21N3O3S3
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.07
• IUPAC Name: [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
• SMILES: O=C(OCC(=O)N(Cc1ccccc1)c1nc2c(s1)CCCC2)c1csc(-c2ccsc2)n1
• InChI: InChI=1S/C24H21N3O3S3/c28-21(13-30-23(29)19-15-32-22(25-19)17-10-11-31-14-17)27(12-16-6-2-1-3-7-16)24-26-18-8-4-5-9-20(18)33-24/h1-3,6-7,10-11,14-15H,4-5,8-9,12-13H2
• InChIKey: GBSRWMZACMHBLK-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 72.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate?

The IUPAC name of [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate (CID 24558594) is [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate.

What is the SMILES notation for [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate?

The canonical SMILES for [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate is O=C(OCC(=O)N(Cc1ccccc1)c1nc2c(s1)CCCC2)c1csc(-c2ccsc2)n1.

What is the InChIKey of [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate?

The InChIKey is GBSRWMZACMHBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S3/c28-21(13-30-23(29)19-15-32-22(25-19)17-10-11-31-14-17)27(12-16-6-2-1-3-7-16)24-26-18-8-4-5-9-20(18)33-24/h1-3,6-7,10-11,14-15H,4-5,8-9,12-13H2.

What are the key properties of [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate?

[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate has a molecular weight of 495.65 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 24558594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).