(3Z)-N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3-hydrazinylidene-4-methyl-2-sulfanylidenepentanamide

C17H22FN5OS2 — CID 59250710

About (3Z)-N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3-hydrazinylidene-4-methyl-2-sulfanylidenepentanamide

(3Z)-N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3-hydrazinylidene-4-methyl-2-sulfanylidenepentanamide (PubChem CID 59250710) has the molecular formula C17H22FN5OS2 and a molecular weight of 395.53 g/mol. Its IUPAC name is (3Z)-N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3-hydrazinylidene-4-methyl-2-sulfanylidenepentanamide.

Molecular Properties

• Compound Name: (3Z)-N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3-hydrazinylidene-4-methyl-2-sulfanylidenepentanamide
• PubChem CID: 59250710
• Molecular Formula: C17H22FN5OS2
• Molecular Weight: 395.53 g/mol
• Exact Mass: 395.12
• IUPAC Name: (3Z)-N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3-hydrazinylidene-4-methyl-2-sulfanylidenepentanamide
• SMILES: CC(C)/C(=N/N)C(=S)C(=O)Nc1ccc(F)c([C@]2(C)CCSC(N)=N2)c1
• InChI: InChI=1S/C17H22FN5OS2/c1-9(2)13(23-20)14(25)15(24)21-10-4-5-12(18)11(8-10)17(3)6-7-26-16(19)22-17/h4-5,8-9H,6-7,20H2,1-3H3,(H2,19,22)(H,21,24)/b23-13-/t17-/m0/s1
• InChIKey: PYKVMAAQZSTVHI-ICODJCHTSA-N
• XLogP: 2.77
• TPSA: 105.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.53
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3-hydrazinylidene-4-methyl-2-sulfanylidenepentanamide?

The IUPAC name of (3Z)-N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3-hydrazinylidene-4-methyl-2-sulfanylidenepentanamide (CID 59250710) is (3Z)-N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3-hydrazinylidene-4-methyl-2-sulfanylidenepentanamide.

What is the SMILES notation for (3Z)-N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3-hydrazinylidene-4-methyl-2-sulfanylidenepentanamide?

The canonical SMILES for (3Z)-N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3-hydrazinylidene-4-methyl-2-sulfanylidenepentanamide is CC(C)/C(=N/N)C(=S)C(=O)Nc1ccc(F)c([C@]2(C)CCSC(N)=N2)c1.

What is the InChIKey of (3Z)-N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3-hydrazinylidene-4-methyl-2-sulfanylidenepentanamide?

The InChIKey is PYKVMAAQZSTVHI-ICODJCHTSA-N. The full InChI is InChI=1S/C17H22FN5OS2/c1-9(2)13(23-20)14(25)15(24)21-10-4-5-12(18)11(8-10)17(3)6-7-26-16(19)22-17/h4-5,8-9H,6-7,20H2,1-3H3,(H2,19,22)(H,21,24)/b23-13-/t17-/m0/s1.

What are the key properties of (3Z)-N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3-hydrazinylidene-4-methyl-2-sulfanylidenepentanamide?

(3Z)-N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3-hydrazinylidene-4-methyl-2-sulfanylidenepentanamide has a molecular weight of 395.53 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3-hydrazinylidene-4-methyl-2-sulfanylidenepentanamide is sourced from PubChem (CID 59250710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).