1-[(5S,6E,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(E)-3-(ethylideneamino)-2-methylprop-2-enyl]-6-hydroxyimino-3-oxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea

C32H41N9O4S — CID 118929482

About 1-[(5S,6E,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(E)-3-(ethylideneamino)-2-methylprop-2-enyl]-6-hydroxyimino-3-oxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea

1-[(5S,6E,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(E)-3-(ethylideneamino)-2-methylprop-2-enyl]-6-hydroxyimino-3-oxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea (PubChem CID 118929482) has the molecular formula C32H41N9O4S and a molecular weight of 647.81 g/mol. Its IUPAC name is 1-[(5S,6E,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(E)-3-(ethylideneamino)-2-methylprop-2-enyl]-6-hydroxyimino-3-oxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea.

Molecular Properties

• Compound Name: 1-[(5S,6E,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(E)-3-(ethylideneamino)-2-methylprop-2-enyl]-6-hydroxyimino-3-oxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea
• PubChem CID: 118929482
• Molecular Formula: C32H41N9O4S
• Molecular Weight: 647.81 g/mol
• Exact Mass: 647.30
• IUPAC Name: 1-[(5S,6E,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(E)-3-(ethylideneamino)-2-methylprop-2-enyl]-6-hydroxyimino-3-oxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea
• SMILES: C/C=N/C=C(\C)C[C@H]1/C(=N\O)N(Cc2cccc3sc(N)nc23)C[C@H]2N1C(=O)CN2N(CCC)C(=O)NCc1ccc(OC)cc1
• InChI: InChI=1S/C32H41N9O4S/c1-5-14-39(32(43)35-17-22-10-12-24(45-4)13-11-22)40-20-28(42)41-25(15-21(3)16-34-6-2)30(37-44)38(19-27(40)41)18-23-8-7-9-26-29(23)36-31(33)46-26/h6-13,16,25,27,44H,5,14-15,17-20H2,1-4H3,(H2,33,36)(H,35,43)/b21-16+,34-6+,37-30+/t25-,27+/m0/s1
• InChIKey: BIRDPUOHSKYOTC-SOAHOOIESA-N
• XLogP: 4.25
• TPSA: 152.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.81
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,6E,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(E)-3-(ethylideneamino)-2-methylprop-2-enyl]-6-hydroxyimino-3-oxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea?

The IUPAC name of 1-[(5S,6E,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(E)-3-(ethylideneamino)-2-methylprop-2-enyl]-6-hydroxyimino-3-oxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea (CID 118929482) is 1-[(5S,6E,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(E)-3-(ethylideneamino)-2-methylprop-2-enyl]-6-hydroxyimino-3-oxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea.

What is the SMILES notation for 1-[(5S,6E,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(E)-3-(ethylideneamino)-2-methylprop-2-enyl]-6-hydroxyimino-3-oxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea?

The canonical SMILES for 1-[(5S,6E,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(E)-3-(ethylideneamino)-2-methylprop-2-enyl]-6-hydroxyimino-3-oxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea is C/C=N/C=C(\C)C[C@H]1/C(=N\O)N(Cc2cccc3sc(N)nc23)C[C@H]2N1C(=O)CN2N(CCC)C(=O)NCc1ccc(OC)cc1.

What is the InChIKey of 1-[(5S,6E,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(E)-3-(ethylideneamino)-2-methylprop-2-enyl]-6-hydroxyimino-3-oxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea?

The InChIKey is BIRDPUOHSKYOTC-SOAHOOIESA-N. The full InChI is InChI=1S/C32H41N9O4S/c1-5-14-39(32(43)35-17-22-10-12-24(45-4)13-11-22)40-20-28(42)41-25(15-21(3)16-34-6-2)30(37-44)38(19-27(40)41)18-23-8-7-9-26-29(23)36-31(33)46-26/h6-13,16,25,27,44H,5,14-15,17-20H2,1-4H3,(H2,33,36)(H,35,43)/b21-16+,34-6+,37-30+/t25-,27+/m0/s1.

What are the key properties of 1-[(5S,6E,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(E)-3-(ethylideneamino)-2-methylprop-2-enyl]-6-hydroxyimino-3-oxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea?

1-[(5S,6E,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(E)-3-(ethylideneamino)-2-methylprop-2-enyl]-6-hydroxyimino-3-oxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea has a molecular weight of 647.81 g/mol, XLogP of 4.25, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S,6E,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(E)-3-(ethylideneamino)-2-methylprop-2-enyl]-6-hydroxyimino-3-oxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea is sourced from PubChem (CID 118929482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).