[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

C22H24N2O4S2 — CID 55524427

About [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (PubChem CID 55524427) has the molecular formula C22H24N2O4S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.

Molecular Properties

• Compound Name: [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
• PubChem CID: 55524427
• Molecular Formula: C22H24N2O4S2
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.12
• IUPAC Name: [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
• SMILES: Cc1cc(C(=O)CCC(=O)OC(C)C(=O)N(C)Cc2nc3ccccc3s2)c(C)s1
• InChI: InChI=1S/C22H24N2O4S2/c1-13-11-16(15(3)29-13)18(25)9-10-21(26)28-14(2)22(27)24(4)12-20-23-17-7-5-6-8-19(17)30-20/h5-8,11,14H,9-10,12H2,1-4H3
• InChIKey: RVQHITPYUDAZFN-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 76.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?

The IUPAC name of [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (CID 55524427) is [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.

What is the SMILES notation for [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?

The canonical SMILES for [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is Cc1cc(C(=O)CCC(=O)OC(C)C(=O)N(C)Cc2nc3ccccc3s2)c(C)s1.

What is the InChIKey of [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?

The InChIKey is RVQHITPYUDAZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S2/c1-13-11-16(15(3)29-13)18(25)9-10-21(26)28-14(2)22(27)24(4)12-20-23-17-7-5-6-8-19(17)30-20/h5-8,11,14H,9-10,12H2,1-4H3.

What are the key properties of [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?

[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate has a molecular weight of 444.58 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is sourced from PubChem (CID 55524427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).