tert-butyl N-[5-[[2-(dimethylcarbamoylamino)-7-oxo-4,5-dihydro-1,3-benzothiazol-6-ylidene]-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C26H33N5O7S — CID 149251327

About tert-butyl N-[5-[[2-(dimethylcarbamoylamino)-7-oxo-4,5-dihydro-1,3-benzothiazol-6-ylidene]-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-[[2-(dimethylcarbamoylamino)-7-oxo-4,5-dihydro-1,3-benzothiazol-6-ylidene]-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 149251327) has the molecular formula C26H33N5O7S and a molecular weight of 559.65 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-(dimethylcarbamoylamino)-7-oxo-4,5-dihydro-1,3-benzothiazol-6-ylidene]-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[2-(dimethylcarbamoylamino)-7-oxo-4,5-dihydro-1,3-benzothiazol-6-ylidene]-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 149251327
• Molecular Formula: C26H33N5O7S
• Molecular Weight: 559.65 g/mol
• Exact Mass: 559.21
• IUPAC Name: tert-butyl N-[5-[[2-(dimethylcarbamoylamino)-7-oxo-4,5-dihydro-1,3-benzothiazol-6-ylidene]-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CN(C)C(=O)Nc1nc2c(s1)C(=O)C(=C(O)c1ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc1)CC2
• InChI: InChI=1S/C26H33N5O7S/c1-25(2,3)37-23(35)31(24(36)38-26(4,5)6)17-12-9-14(13-27-17)18(32)15-10-11-16-20(19(15)33)39-21(28-16)29-22(34)30(7)8/h9,12-13,32H,10-11H2,1-8H3,(H,28,29,34)
• InChIKey: CXZDTYJQBKPXLS-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 151.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.65
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[2-(dimethylcarbamoylamino)-7-oxo-4,5-dihydro-1,3-benzothiazol-6-ylidene]-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[5-[[2-(dimethylcarbamoylamino)-7-oxo-4,5-dihydro-1,3-benzothiazol-6-ylidene]-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 149251327) is tert-butyl N-[5-[[2-(dimethylcarbamoylamino)-7-oxo-4,5-dihydro-1,3-benzothiazol-6-ylidene]-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[[2-(dimethylcarbamoylamino)-7-oxo-4,5-dihydro-1,3-benzothiazol-6-ylidene]-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[[2-(dimethylcarbamoylamino)-7-oxo-4,5-dihydro-1,3-benzothiazol-6-ylidene]-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CN(C)C(=O)Nc1nc2c(s1)C(=O)C(=C(O)c1ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc1)CC2.

What is the InChIKey of tert-butyl N-[5-[[2-(dimethylcarbamoylamino)-7-oxo-4,5-dihydro-1,3-benzothiazol-6-ylidene]-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is CXZDTYJQBKPXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O7S/c1-25(2,3)37-23(35)31(24(36)38-26(4,5)6)17-12-9-14(13-27-17)18(32)15-10-11-16-20(19(15)33)39-21(28-16)29-22(34)30(7)8/h9,12-13,32H,10-11H2,1-8H3,(H,28,29,34).

What are the key properties of tert-butyl N-[5-[[2-(dimethylcarbamoylamino)-7-oxo-4,5-dihydro-1,3-benzothiazol-6-ylidene]-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[5-[[2-(dimethylcarbamoylamino)-7-oxo-4,5-dihydro-1,3-benzothiazol-6-ylidene]-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 559.65 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[2-(dimethylcarbamoylamino)-7-oxo-4,5-dihydro-1,3-benzothiazol-6-ylidene]-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 149251327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).