methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate

C23H25N3O6S2 — CID 29278634

About methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate

methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate (PubChem CID 29278634) has the molecular formula C23H25N3O6S2 and a molecular weight of 503.60 g/mol. Its IUPAC name is methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate
• PubChem CID: 29278634
• Molecular Formula: C23H25N3O6S2
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.12
• IUPAC Name: methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate
• SMILES: COC(=O)c1ccc(C(=O)N(CCN2CCOCC2)c2nc3ccc(S(C)(=O)=O)cc3s2)cc1
• InChI: InChI=1S/C23H25N3O6S2/c1-31-22(28)17-5-3-16(4-6-17)21(27)26(10-9-25-11-13-32-14-12-25)23-24-19-8-7-18(34(2,29)30)15-20(19)33-23/h3-8,15H,9-14H2,1-2H3
• InChIKey: NJTVFCVMIBXPMC-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 106.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate?

The IUPAC name of methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate (CID 29278634) is methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate.

What is the SMILES notation for methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate?

The canonical SMILES for methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)N(CCN2CCOCC2)c2nc3ccc(S(C)(=O)=O)cc3s2)cc1.

What is the InChIKey of methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate?

The InChIKey is NJTVFCVMIBXPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S2/c1-31-22(28)17-5-3-16(4-6-17)21(27)26(10-9-25-11-13-32-14-12-25)23-24-19-8-7-18(34(2,29)30)15-20(19)33-23/h3-8,15H,9-14H2,1-2H3.

What are the key properties of methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate?

methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate has a molecular weight of 503.60 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate is sourced from PubChem (CID 29278634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).