1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-ethenylphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methyl]-1-propan-2-ylurea

C34H37Cl2N7O3S — CID 89168588

About 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-ethenylphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methyl]-1-propan-2-ylurea

1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-ethenylphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methyl]-1-propan-2-ylurea (PubChem CID 89168588) has the molecular formula C34H37Cl2N7O3S and a molecular weight of 694.69 g/mol. Its IUPAC name is 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-ethenylphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methyl]-1-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-ethenylphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methyl]-1-propan-2-ylurea
• PubChem CID: 89168588
• Molecular Formula: C34H37Cl2N7O3S
• Molecular Weight: 694.69 g/mol
• Exact Mass: 693.21
• IUPAC Name: 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-ethenylphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methyl]-1-propan-2-ylurea
• SMILES: C=Cc1ccc(C[C@H]2C(=O)N(Cc3cccc4sc(N)nc34)C[C@H]3N2C(=O)CN3N(C(=O)NCC2=CC(Cl)C(Cl)C=C2)C(C)C)cc1
• InChI: InChI=1S/C34H37Cl2N7O3S/c1-4-21-8-10-22(11-9-21)15-27-32(45)40(17-24-6-5-7-28-31(24)39-33(37)47-28)18-29-41(19-30(44)42(27)29)43(20(2)3)34(46)38-16-23-12-13-25(35)26(36)14-23/h4-14,20,25-27,29H,1,15-19H2,2-3H3,(H2,37,39)(H,38,46)/t25?,26?,27-,29+/m0/s1
• InChIKey: CLRYIJLHWUSTLS-NITADRTOSA-N
• XLogP: 4.99
• TPSA: 115.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.69
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-ethenylphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methyl]-1-propan-2-ylurea?

The IUPAC name of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-ethenylphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methyl]-1-propan-2-ylurea (CID 89168588) is 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-ethenylphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methyl]-1-propan-2-ylurea.

What is the SMILES notation for 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-ethenylphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methyl]-1-propan-2-ylurea?

The canonical SMILES for 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-ethenylphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methyl]-1-propan-2-ylurea is C=Cc1ccc(C[C@H]2C(=O)N(Cc3cccc4sc(N)nc34)C[C@H]3N2C(=O)CN3N(C(=O)NCC2=CC(Cl)C(Cl)C=C2)C(C)C)cc1.

What is the InChIKey of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-ethenylphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methyl]-1-propan-2-ylurea?

The InChIKey is CLRYIJLHWUSTLS-NITADRTOSA-N. The full InChI is InChI=1S/C34H37Cl2N7O3S/c1-4-21-8-10-22(11-9-21)15-27-32(45)40(17-24-6-5-7-28-31(24)39-33(37)47-28)18-29-41(19-30(44)42(27)29)43(20(2)3)34(46)38-16-23-12-13-25(35)26(36)14-23/h4-14,20,25-27,29H,1,15-19H2,2-3H3,(H2,37,39)(H,38,46)/t25?,26?,27-,29+/m0/s1.

What are the key properties of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-ethenylphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methyl]-1-propan-2-ylurea?

1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-ethenylphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methyl]-1-propan-2-ylurea has a molecular weight of 694.69 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-ethenylphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methyl]-1-propan-2-ylurea is sourced from PubChem (CID 89168588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).