2-[[1-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]imino-1-oxo-1,4-thiazinane-4-carbonyl]amino]acetic acid

C27H25N5O7S — CID 118128328

About 2-[[1-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]imino-1-oxo-1,4-thiazinane-4-carbonyl]amino]acetic acid

2-[[1-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]imino-1-oxo-1,4-thiazinane-4-carbonyl]amino]acetic acid (PubChem CID 118128328) has the molecular formula C27H25N5O7S and a molecular weight of 563.59 g/mol. Its IUPAC name is 2-[[1-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]imino-1-oxo-1,4-thiazinane-4-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]imino-1-oxo-1,4-thiazinane-4-carbonyl]amino]acetic acid
• PubChem CID: 118128328
• Molecular Formula: C27H25N5O7S
• Molecular Weight: 563.59 g/mol
• Exact Mass: 563.15
• IUPAC Name: 2-[[1-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]imino-1-oxo-1,4-thiazinane-4-carbonyl]amino]acetic acid
• SMILES: Cc1ccoc1C(=O)Nc1cccc(C#Cc2cncc(C(=O)N=S3(=O)CCN(C(=O)NCC(=O)O)CC3)c2)c1
• InChI: InChI=1S/C27H25N5O7S/c1-18-7-10-39-24(18)26(36)30-22-4-2-3-19(14-22)5-6-20-13-21(16-28-15-20)25(35)31-40(38)11-8-32(9-12-40)27(37)29-17-23(33)34/h2-4,7,10,13-16H,8-9,11-12,17H2,1H3,(H,29,37)(H,30,36)(H,33,34)
• InChIKey: ZNTPVEIXGALPPF-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 171.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.59
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]imino-1-oxo-1,4-thiazinane-4-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[1-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]imino-1-oxo-1,4-thiazinane-4-carbonyl]amino]acetic acid (CID 118128328) is 2-[[1-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]imino-1-oxo-1,4-thiazinane-4-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[1-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]imino-1-oxo-1,4-thiazinane-4-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[1-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]imino-1-oxo-1,4-thiazinane-4-carbonyl]amino]acetic acid is Cc1ccoc1C(=O)Nc1cccc(C#Cc2cncc(C(=O)N=S3(=O)CCN(C(=O)NCC(=O)O)CC3)c2)c1.

What is the InChIKey of 2-[[1-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]imino-1-oxo-1,4-thiazinane-4-carbonyl]amino]acetic acid?

The InChIKey is ZNTPVEIXGALPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O7S/c1-18-7-10-39-24(18)26(36)30-22-4-2-3-19(14-22)5-6-20-13-21(16-28-15-20)25(35)31-40(38)11-8-32(9-12-40)27(37)29-17-23(33)34/h2-4,7,10,13-16H,8-9,11-12,17H2,1H3,(H,29,37)(H,30,36)(H,33,34).

What are the key properties of 2-[[1-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]imino-1-oxo-1,4-thiazinane-4-carbonyl]amino]acetic acid?

2-[[1-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]imino-1-oxo-1,4-thiazinane-4-carbonyl]amino]acetic acid has a molecular weight of 563.59 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]imino-1-oxo-1,4-thiazinane-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 118128328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).