tert-butyl N-[(5S)-5-[5-(benzamidocarbamoyl)-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate

C23H27ClN4O6S2 — CID 126634066

About tert-butyl N-[(5S)-5-[5-(benzamidocarbamoyl)-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate

tert-butyl N-[(5S)-5-[5-(benzamidocarbamoyl)-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate (PubChem CID 126634066) has the molecular formula C23H27ClN4O6S2 and a molecular weight of 555.08 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-[5-(benzamidocarbamoyl)-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5S)-5-[5-(benzamidocarbamoyl)-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate
• PubChem CID: 126634066
• Molecular Formula: C23H27ClN4O6S2
• Molecular Weight: 555.08 g/mol
• Exact Mass: 554.11
• IUPAC Name: tert-butyl N-[(5S)-5-[5-(benzamidocarbamoyl)-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate
• SMILES: CC1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2sc(C(=O)NNC(=O)c3ccccc3)cc2Cl)CS1(=O)=O
• InChI: InChI=1S/C23H27ClN4O6S2/c1-13-18(25-21(31)34-22(2,3)4)26-23(5,12-36(13,32)33)17-15(24)11-16(35-17)20(30)28-27-19(29)14-9-7-6-8-10-14/h6-11,13H,12H2,1-5H3,(H,27,29)(H,28,30)(H,25,26,31)/t13?,23-/m0/s1
• InChIKey: SXVDLEYFCQTSHY-XXXNXYCNSA-N
• XLogP: 3.43
• TPSA: 143.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.08
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-[5-(benzamidocarbamoyl)-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(5S)-5-[5-(benzamidocarbamoyl)-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate (CID 126634066) is tert-butyl N-[(5S)-5-[5-(benzamidocarbamoyl)-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(5S)-5-[5-(benzamidocarbamoyl)-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(5S)-5-[5-(benzamidocarbamoyl)-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate is CC1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2sc(C(=O)NNC(=O)c3ccccc3)cc2Cl)CS1(=O)=O.

What is the InChIKey of tert-butyl N-[(5S)-5-[5-(benzamidocarbamoyl)-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate?

The InChIKey is SXVDLEYFCQTSHY-XXXNXYCNSA-N. The full InChI is InChI=1S/C23H27ClN4O6S2/c1-13-18(25-21(31)34-22(2,3)4)26-23(5,12-36(13,32)33)17-15(24)11-16(35-17)20(30)28-27-19(29)14-9-7-6-8-10-14/h6-11,13H,12H2,1-5H3,(H,27,29)(H,28,30)(H,25,26,31)/t13?,23-/m0/s1.

What are the key properties of tert-butyl N-[(5S)-5-[5-(benzamidocarbamoyl)-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate?

tert-butyl N-[(5S)-5-[5-(benzamidocarbamoyl)-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate has a molecular weight of 555.08 g/mol, XLogP of 3.43, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5S)-5-[5-(benzamidocarbamoyl)-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate is sourced from PubChem (CID 126634066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).