N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-[[6-oxo-4-(3-phenylpropyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide

C24H21N5O6S3 — CID 177382280

About N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-[[6-oxo-4-(3-phenylpropyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide

N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-[[6-oxo-4-(3-phenylpropyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 177382280) has the molecular formula C24H21N5O6S3 and a molecular weight of 571.66 g/mol. Its IUPAC name is N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-[[6-oxo-4-(3-phenylpropyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-[[6-oxo-4-(3-phenylpropyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 177382280
• Molecular Formula: C24H21N5O6S3
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.07
• IUPAC Name: N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-[[6-oxo-4-(3-phenylpropyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nc(CCCc2ccccc2)cc(=O)[nH]1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
• InChI: InChI=1S/C24H21N5O6S3/c30-20-13-17(8-4-7-16-5-2-1-3-6-16)26-24(27-20)36-15-21(31)28-23-25-14-22(37-23)38(34,35)19-11-9-18(10-12-19)29(32)33/h1-3,5-6,9-14H,4,7-8,15H2,(H,25,28,31)(H,26,27,30)
• InChIKey: VPIHWKSRKABTCG-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 165.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-[[6-oxo-4-(3-phenylpropyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-[[6-oxo-4-(3-phenylpropyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 177382280) is N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-[[6-oxo-4-(3-phenylpropyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-[[6-oxo-4-(3-phenylpropyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-[[6-oxo-4-(3-phenylpropyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is O=C(CSc1nc(CCCc2ccccc2)cc(=O)[nH]1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1.

What is the InChIKey of N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-[[6-oxo-4-(3-phenylpropyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?

The InChIKey is VPIHWKSRKABTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O6S3/c30-20-13-17(8-4-7-16-5-2-1-3-6-16)26-24(27-20)36-15-21(31)28-23-25-14-22(37-23)38(34,35)19-11-9-18(10-12-19)29(32)33/h1-3,5-6,9-14H,4,7-8,15H2,(H,25,28,31)(H,26,27,30).

What are the key properties of N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-[[6-oxo-4-(3-phenylpropyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?

N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-[[6-oxo-4-(3-phenylpropyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 571.66 g/mol, XLogP of 3.87, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-[[6-oxo-4-(3-phenylpropyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 177382280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).