methyl 2-(butanoylamino)-3-[4-[2-[6-[nitroso(phenyl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]propanoate

C30H31N3O6S — CID 90930481

About methyl 2-(butanoylamino)-3-[4-[2-[6-[nitroso(phenyl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]propanoate

methyl 2-(butanoylamino)-3-[4-[2-[6-[nitroso(phenyl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]propanoate (PubChem CID 90930481) has the molecular formula C30H31N3O6S and a molecular weight of 561.66 g/mol. Its IUPAC name is methyl 2-(butanoylamino)-3-[4-[2-[6-[nitroso(phenyl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-(butanoylamino)-3-[4-[2-[6-[nitroso(phenyl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]propanoate
• PubChem CID: 90930481
• Molecular Formula: C30H31N3O6S
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.19
• IUPAC Name: methyl 2-(butanoylamino)-3-[4-[2-[6-[nitroso(phenyl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]propanoate
• SMILES: CCCC(=O)NC(Cc1ccc(OCCn2c(=O)sc3cc(C(N=O)c4ccccc4)ccc32)cc1)C(=O)OC
• InChI: InChI=1S/C30H31N3O6S/c1-3-7-27(34)31-24(29(35)38-2)18-20-10-13-23(14-11-20)39-17-16-33-25-15-12-22(19-26(25)40-30(33)36)28(32-37)21-8-5-4-6-9-21/h4-6,8-15,19,24,28H,3,7,16-18H2,1-2H3,(H,31,34)
• InChIKey: YHIJAXZXEOKGDN-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 116.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-(butanoylamino)-3-[4-[2-[6-[nitroso(phenyl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]propanoate?

The IUPAC name of methyl 2-(butanoylamino)-3-[4-[2-[6-[nitroso(phenyl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]propanoate (CID 90930481) is methyl 2-(butanoylamino)-3-[4-[2-[6-[nitroso(phenyl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]propanoate.

What is the SMILES notation for methyl 2-(butanoylamino)-3-[4-[2-[6-[nitroso(phenyl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]propanoate?

The canonical SMILES for methyl 2-(butanoylamino)-3-[4-[2-[6-[nitroso(phenyl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]propanoate is CCCC(=O)NC(Cc1ccc(OCCn2c(=O)sc3cc(C(N=O)c4ccccc4)ccc32)cc1)C(=O)OC.

What is the InChIKey of methyl 2-(butanoylamino)-3-[4-[2-[6-[nitroso(phenyl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]propanoate?

The InChIKey is YHIJAXZXEOKGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O6S/c1-3-7-27(34)31-24(29(35)38-2)18-20-10-13-23(14-11-20)39-17-16-33-25-15-12-22(19-26(25)40-30(33)36)28(32-37)21-8-5-4-6-9-21/h4-6,8-15,19,24,28H,3,7,16-18H2,1-2H3,(H,31,34).

What are the key properties of methyl 2-(butanoylamino)-3-[4-[2-[6-[nitroso(phenyl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]propanoate?

methyl 2-(butanoylamino)-3-[4-[2-[6-[nitroso(phenyl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]propanoate has a molecular weight of 561.66 g/mol, XLogP of 5.00, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(butanoylamino)-3-[4-[2-[6-[nitroso(phenyl)methyl]-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]propanoate is sourced from PubChem (CID 90930481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).